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Journal articles on the topic 'Quantum theory of atoms in molecules'

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Published: 4 June 2021

Last updated: 25 July 2025

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1

Orville-Thomas, W. J. "Atoms in Molecules — a Quantum Theory." Journal of Molecular Structure: THEOCHEM 360, no. 1-3 (1996): 175. http://dx.doi.org/10.1016/s0166-1280(96)90925-2.

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2

Wan, Wei, and Alexander D. Q. Li. "Full-Quantum Treatment of Molecular Systems Confirms Novel Supracence Photonic Properties." International Journal of Molecular Sciences 24, no. 8 (2023): 7490. http://dx.doi.org/10.3390/ijms24087490.

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Our understanding of molecules has stagnated at a single quantum system, with atoms as Newtonian particles and electrons as quantum particles. Here, however, we reveal that both atoms and electrons in a molecule are quantum particles, and their quantum–quantum interactions create a previously unknown, newfangled molecular property—supracence. Molecular supracence is a phenomenon in which the molecule transfers its potential energy from quantum atoms to photo-excited electrons so that the emitted photon has more energy than that of the absorbed one. Importantly, experiments reveal such quantum

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3

Wzgarda-Raj, Kinga, Agnieszka J. Rybarczyk-Pirek, Sławomir Wojtulewski, and Marcin Palusiak. "C—Br...S halogen bonds in novel thiourea N-oxide cocrystals: analysis of energetic and QTAIM parameters." Acta Crystallographica Section C Structural Chemistry 76, no. 2 (2020): 170–76. http://dx.doi.org/10.1107/s2053229620000947.

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Cocrystals of thiourea with 4-nitropyridine N-oxide, C5H4N2O3·2CH4N2S, (I), and 3-bromopyridine N-oxide, C5H4BrNO·CH4N2S, (II), crystallize in the monoclinic space group P21/c. In the crystals, molecules of both components are linked by N—H...O hydrogen bonds, creating R 2 1(6) synthons. The bromine substituent of the N-oxide component in (II) is a centre for C—Br...S halogen bonding to the thiourea molecule. Computations based on quantum chemistry methods (quantum theory of atoms in molecules, QTAIM) and atoms in molecules (AIM) theory were performed for a more detailed description of the obs

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4

Potemkin, Vladimir, Nadezhda Palko, and Maria Grishina. "Quantum theory of atoms in molecules for photovoltaics." Solar Energy 190 (September 2019): 475–87. http://dx.doi.org/10.1016/j.solener.2019.08.048.

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5

DELLE SITE, L. "ON THE RELEVANCE OF THE WAVEFUNCTION'S PHASE FACTOR FOR UNDERSTANDING TOPOLOGICAL PROPERTIES OF ATOMS AND MOLECULES IN CONDENSED PHASES: A SIMPLE EXAMPLE." International Journal of Modern Physics B 15, no. 04 (2001): 403–8. http://dx.doi.org/10.1142/s0217979201004502.

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In preceding work1,2 we proposed a criterion for defining atoms in molecules and in condensed phases based on the determination of the zero flux surface of the quantum current vector which holds the zero flux condition at every point. Here such a surface is calculated analytically in the simple case of a general hydrogen-like wavefunction with a non-constant phase factor. This simple example is then used as a basis to build an easy picture of the basic topological properties of atoms (or molecules) in multiatomic systems; these properties are particularly relevant for a molecular modeling proc

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6

Krawczuk, Anna, Daniel Pérez, and Piero Macchi. "PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning." Journal of Applied Crystallography 47, no. 4 (2014): 1452–58. http://dx.doi.org/10.1107/s1600576714010838.

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This paper describes the program PolaBer, which calculates atomic polarizability tensors from electric field perturbations of a partitioned electron density distribution. Among many possible partitioning schemes, PolaBer is currently using the quantum theory of atoms in molecules and it is interfaced to programs that apply such a partitioning. The calculation of the atomic tensors follows the idea suggested by Keith [The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (2007), edited by C. F. Matta & R. J. Boyd. Weinheim: Wiley-VCH], which enables the removal

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7

Foroutan-Nejad, Cina, Gholam Hossein Shafiee, Abdolreza Sadjadi, and Shant Shahbazian. "Ab initio charge density analysis of (B6C)2 and B4C3 species How to describe the bonding pattern?" Canadian Journal of Chemistry 84, no. 5 (2006): 771–81. http://dx.doi.org/10.1139/v06-059.

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In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62 anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found

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8

McWeeny, Roy. "The Quantum Mechanics of Cohesion." Collection of Czechoslovak Chemical Communications 72, no. 2 (2007): 252–68. http://dx.doi.org/10.1135/cccc20070252.

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We consider the fundamental problem of "what makes atoms stick together in molecules, crystals, or clusters?" The Heitler and London paper (1927) on the hydrogen molecule marked a first attempt to discuss, in terms of quantum mechanics, the interaction of two atoms with unpaired spins. The aim of this note is to show how the primitive concepts used eighty years ago still retain a certain validity even in a much more general context. We consider in fact the interaction of two arbitrary systems, each with a resultant spin angular momentum, and show how the interaction energy depends on the scala

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9

TARASOV, VASILY E. "QUANTUM NANOTECHNOLOGY." International Journal of Nanoscience 08, no. 04n05 (2009): 337–44. http://dx.doi.org/10.1142/s0219581x09005517.

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Nanotechnology is based on manipulations of individual atoms and molecules to build complex atomic structures. Quantum nanotechnology is a broad concept that deals with a manipulation of individual quantum states of atoms and molecules. Quantum nanotechnology differs from nanotechnology as a quantum computer differs from a classical molecular computer. The nanotechnology deals with a manipulation of quantum states in bulk rather than individually. In this paper, we define the main notions of quantum nanotechnology. Quantum analogs of assemblers, replicators and self-reproducing machines are di

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10

Grant, IP. "Current Developments in the Relativistic Quantum Mechanics of Atoms and Molecules." Australian Journal of Physics 39, no. 5 (1986): 649. http://dx.doi.org/10.1071/ph860649.

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Current work in relativistic quantum mechanics by the author and his associates focusses on four topics: atomic structure theory using the GRASP package (Dyall 1986); extension of GRASP to handle electron continuum processes; the relation of quantum electrodynamics and relativistic quantum mechanics of atoms and molecules; and development of methods using finite basis set expansions for studying electronic structure of atoms and molecules. This paper covers only the last three topics, giving emphasis to growing points and outstanding difficulties.

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11

Bartashevich, Ekaterina V., Ángel Martín Pendás, and Vladimir G. Tsirelson. "An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes." Phys. Chem. Chem. Phys. 16, no. 31 (2014): 16780–89. http://dx.doi.org/10.1039/c4cp01257g.

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The intramolecular interactions in substituted trinitromethanes, XC(NO<sub>2</sub>)<sub>3</sub> (X = F, Cl, I, H) are studied and clarified by using a combination of the Quantum Theory of Atoms in Molecules (QTAIM), the non-covalent interaction analysis and the Interacting Quantum Atoms (IQA) methods.

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12

Ehouman, Ahissandonatien, Adjoumanirodrigue Kouakou, Fatogoma Diarrassouba, Hakim Abdel Aziz Ouattara, and Paulin Marius Niamien. "Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)." Oriental Journal Of Chemistry 37, no. 4 (2021): 805–12. http://dx.doi.org/10.13005/ojc/370406.

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Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is

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13

Vallejos, Margarita M., and Silvina C. Pellegrinet. "Competing mechanisms for the reaction of dichloropropynylborane with 2-tert-butylbutadiene. Diels–Alder reaction versus alkynylboration." RSC Advances 5, no. 86 (2015): 70147–55. http://dx.doi.org/10.1039/c5ra12903f.

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14

Guevara-Vela, José Manuel, Evelio Francisco, Tomás Rocha-Rinza , and Ángel Martín Pendás. "Interacting Quantum Atoms—A Review." Molecules 25, no. 17 (2020): 4028. http://dx.doi.org/10.3390/molecules25174028.

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The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it. Second, we expect it to act as an up-to-date reference of recent developments related to IQA. Finally, we want it to highlight a non-exhaustive, yet representative set of showcase examples about how to use IQA to shed light in different chemical problems. To accomplish this, we start by providing a brief context to justify the development of IQA as a real space alternative to other existent energy partition schemes

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15

Tsirelson, Vladimir G., Anastasia V. Shishkina, Adam I. Stash, and Simon Parsons. "The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide." Acta Crystallographica Section B Structural Science 65, no. 5 (2009): 647–58. http://dx.doi.org/10.1107/s0108768109028821.

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The atomic and molecular interactions in a crystal of dinitrogen tetraoxide, α-N2O4, have been studied in terms of the quantum topological theory of molecular structure using high-resolution, low-temperature X-ray diffraction data. The experimental electron density and electrostatic potential have been reconstructed with the Hansen–Coppens multipole model. In addition, the three-dimensional periodic electron density of crystalline α-N2O4 has been calculated at the B3LYP/cc-pVDZ level of theory with and without the geometry optimization. The application of the quantum theory of atoms in molecul

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16

Lu, K. U. "Superconductivity Deduced from Deterministic Theory of Atomic Structure." International Journal of Modern Physics B 12, no. 29n31 (1998): 3113–18. http://dx.doi.org/10.1142/s0217979298002179.

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The standard Quantum Mechanics is statistical in nature and cannot provide a detailed picture of an atom. The Deterministic Theory of Atomic Structure, derived from a system of equations that govern the electrodynamics in atoms, can account for the stability of the atoms. We describe the chirality of an atom, the rules for forming molecules, and the assemblies of the superconducting material from Aluminum and Silicon.

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17

Kawamura, Kiyoshi, and Mikio Eto. "Theory of Artificial Atoms and Molecules using Semiconductor Quantum Dots." Japanese Journal of Applied Physics 38, Part 1, No. 1B (1999): 366–71. http://dx.doi.org/10.1143/jjap.38.366.

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18

Bader, R. F. W. "Topology and quantum theory of atoms in molecules and crystals." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C555. http://dx.doi.org/10.1107/s0108767396077380.

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19

Smith, Ashlyn P., Adrienne E. McKercher, and Robert C. Mawhinney. "Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective." Journal of Physical Chemistry A 115, no. 45 (2011): 12544–54. http://dx.doi.org/10.1021/jp202757p.

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20

Anderson, James S. M., Juan I. Rodríguez, Paul W. Ayers, and Andreas W. Götz. "Relativistic (SR-ZORA) quantum theory of atoms in molecules properties." Journal of Computational Chemistry 38, no. 2 (2016): 81–86. http://dx.doi.org/10.1002/jcc.24520.

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21

Hunter, Geoffrey. "Atoms in molecules from the exact one-electron wave function." Canadian Journal of Chemistry 74, no. 6 (1996): 1008–13. http://dx.doi.org/10.1139/v96-113.

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Use of the electron amplitude (i.e., the square root of the electron density) in place of the electron density in Bader's topological theory of atoms in molecules, is shown to lead to identical definitions of bond paths and interatomic surfaces. The concepts of regions of charge concentration and depletion, derived from the Laplacian of the electron density, become the concepts of classically allowed and forbidden regions of space when derived from the Laplacian of the electron amplitude, because the latter is the wave function in the exact Schrödinger equation for (any) one electron in the ma

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22

Azizi, Alireza, Roya Momen, Tianlv Xu, Steven R. Kirk, and Samantha Jenkins. "Non-nuclear attractors in small charged lithium clusters, Limq (m = 2–5, q = ±1), with QTAIM and the Ehrenfest force partitioning." Physical Chemistry Chemical Physics 20, no. 38 (2018): 24695–707. http://dx.doi.org/10.1039/c8cp05214j.

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23

Blanco, M. A., A. Martín Pendás, and E. Francisco. "Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules." Journal of Chemical Theory and Computation 1, no. 6 (2005): 1096–109. http://dx.doi.org/10.1021/ct0501093.

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24

Massa, Lou, Todd Keith, Youji Cheng, and Chérif F. Matta. "The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms." Chemical Physics Letters 734 (November 2019): 136650. http://dx.doi.org/10.1016/j.cplett.2019.136650.

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25

Costa, Fabio Luiz Paranhos, Sidnei Bessa de Oliveira Fernandes, Catharina Eccard Fingolo, et al. "Experimental and Theoretical Nuclear Magnetic Resonance Data from Tryptanthrin, an Alkaloid with Potential Activity Against Human Coronavirus." Advanced Science, Engineering and Medicine 12, no. 7 (2020): 963–69. http://dx.doi.org/10.1166/asem.2020.2638.

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Coronaviruses belong to the subfamily Coronavirinae, which are large viruses with a single Ribonucleic acid tape and a nucleocapsid. In a recent study it was found that the molecule of tryptanthrin has antiviral potential against human coronavirus NL63. In this work, we used a combination of theoretical techniques with experimental nuclear magnetic resonance data to assist in the structural characterization of the Tryptanthrin molecule. Tryptanthrin was extracted from Couroupita guianensis leaves. The theoretical calculations of hydrogen-1, homonuclear spin–spin coupling constants and the quan

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26

Bader, R. F. W. "Properties of atoms and bonds in carbocations." Canadian Journal of Chemistry 64, no. 6 (1986): 1036–45. http://dx.doi.org/10.1139/v86-174.

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The quantum theory of atoms in molecules defines structures for and determines the properties of the atoms and bonds in the series of carbocations [(CH3)nCH3−n]+ with n = 0–3, and their parent hydrocarbons. In this theory, an atom in a molecule and its properties are defined by quantum mechanics. The quantum condition defining the atom is given in terms of a property derived from the charge density, as are the other concepts of the molecular structure hypothesis. In terms of the amount of electronic charge density accumulated between the carbon nuclei and its spatial distribution, a C—C bond o

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27

Grebenyuk, A. G. "Island-type structures with hypercoordinated atoms." SURFACE 14(29) (December 30, 2022): 3–36. http://dx.doi.org/10.15407/surface.2022.14.003.

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Experimental data and the results of theoretical modeling of the spatial structure and chemical properties of isolated particles (molecules and clusters) characterized by the presence of hypercoordinated atoms and the molecular crystals formed by them have been analyzed. Methods of describing the distribution of electron density in molecular crystals and their polymorphism are considered. The influence of the chemical nature of the molecules of binary compounds on their capability to associate and form clusters is described, and the transition from dispersion interaction to coordination bonds

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28

Wilson, Timothy R., and M. E. Eberhart. "Quantum theory of atoms in molecules in condensed charge density space." Canadian Journal of Chemistry 97, no. 11 (2019): 757–62. http://dx.doi.org/10.1139/cjc-2019-0086.

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By leveraging the fundamental doctrine of the quantum theory of atoms in molecules — the partitioning of the electron charge density (ρ) into regions bounded by surfaces of zero flux — we map the gradient field of ρ onto a two-dimensional space called the gradient bundle condensed charge density ([Formula: see text]). The topology of [Formula: see text] appears to correlate with regions of chemical significance in ρ. The bond wedge is defined as the image in ρ of the basin of attraction in [Formula: see text], analogous to the Bader atom, which is the basin of attraction in ρ. A bond bundle is

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29

Breid, B. M., and J. R. Anglin. "Quantum fluctuations in the time-dependent BCS–BEC crossover." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, no. 1877 (2008): 2813–20. http://dx.doi.org/10.1098/rsta.2008.0082.

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We describe the time-dependent formation of a molecular Bose–Einstein condensate from a BCS state of fermionic atoms as a result of slow sweeping through a Feshbach resonance. We apply a path integral approach for the molecules, and use two-body adiabatic approximations to solve the atomic evolution in the presence of the classical molecular fields, obtaining an effective action for the molecules. In the narrow resonance limit, the problem becomes semiclassical, and we discuss the growth of the molecular condensate in the saddle point approximation. Considering this time-dependent process as a

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30

Mølmer, Klaus. "The quantum vibes of atoms and ichthyosaurs." Muzikologija, no. 24 (2018): 51–59. http://dx.doi.org/10.2298/muz1824051m.

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The quantum mechanical description of microscopic phenomena treats minuscule particles as waves and explains why atoms and molecules absorb and emit radiation at particular frequencies. This article reviews the physical theory of waves and discusses similarities between atoms and musical instruments. In particular, it describes how we may identify new musical scales and harmonies and play atomic music by translating and scaling the frequencies in the atomic world to the audible spectrum.

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31

Saraf, Sarvin Hossien, and Reza Ghiasi. "Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes." Journal of Chemical Research 44, no. 7-8 (2020): 482–86. http://dx.doi.org/10.1177/1747519820907243.

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In this study, the MPW1PW91 method is applied to analyze the quantum theory of atoms in molecules, the electron localization function, and the localized-orbital locator in trans-(NHC)PtI2( para-NC5H4X) (X = H, F, COOH, CN, NO2, Me, OH, NH2) complexes. The substituent effect is assessed in the presence of electron-withdrawing groups and electron-donating groups and their influence on the Pt–C and Pt–N bonds of the molecules is analyzed using quantum theory of atoms in molecules, electron localization function, and localized-orbital locator methods. In addition, the eta index (η) is used to eval

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32

Takatsuka, Kazuo. "Quantum Chaos in the Dynamics of Molecules." Entropy 25, no. 1 (2022): 63. http://dx.doi.org/10.3390/e25010063.

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Quantum chaos is reviewed from the viewpoint of “what is molecule?”, particularly placing emphasis on their dynamics. Molecules are composed of heavy nuclei and light electrons, and thereby the very basic molecular theory due to Born and Oppenheimer gives a view that quantum electronic states provide potential functions working on nuclei, which in turn are often treated classically or semiclassically. Therefore, the classic study of chaos in molecular science began with those nuclear dynamics particularly about the vibrational energy randomization within a molecule. Statistical laws in probabi

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33

Macchi, Piero. "The future of topological analysis in experimental charge-density research." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, no. 3 (2017): 330–36. http://dx.doi.org/10.1107/s2052520617006989.

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In a recent paper, Dittrich (2017) critically discussed the benefits of analysing experimental electron density within the framework of the quantum theory of atoms in molecules, often called simply the topological analysis of the charge density. The point he raised is important because it challenges the scientific production of a very active community. The question whether this kind of investigation is still sensible is intriguing and it fosters a multifaceted answer. Granted that none can predict the future of any field of science, but an alternative point of view emerges after answering thre

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34

Shor, E. A., A. M. Shor, and V. A. Nasluzov. "Quantum-Chemical Modeling of Ag/CeO2 Nanoscale Catalysts." Журнал физической химии 97, no. 5 (2023): 634–44. http://dx.doi.org/10.31857/s0044453723050242.

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The authors summarize results from calculations using the density functional theory for atoms and small silver clusters on surfaces of nanostructured cerium(IV) oxide, along with the adsorption and transformations of O2 and CO molecules on these systems. Stoichiometric Ce21O42, which has {100} and {111} nanofacets with adsorption centers containing four and three oxygen atoms, is used to model surfaces of cerium oxide. It is shown the O4-center is a center of the selective adsorption of metal atoms. A silver atom on an O3‑center is less stable but it shows a greater ability to activate an O2 m

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35

Tamulis, Arvydas, Vykintas Tamulis, and Aiste Ziriakoviene. "Quantum Mechanical Design of Molecular Computers Elements Suitable for Self-Assembling to Quantum Computing Living Systems." Solid State Phenomena 97-98 (April 2004): 173–80. http://dx.doi.org/10.4028/www.scientific.net/ssp.97-98.173.

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There are presented logic gates of molecular electronics digital computers. Maximal length of these molecular electronics digital logic gates are no more than four nanometers and maximal width 2.5 nm. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design of light driven logically controlled (OR, AND) molecular machines composed from organic photoactive electron donor dithieno[3,2-b:2',3'-d]thiophene and ferrocene molecules, electron accepting tetracyano-indane molecule, and moving azo-benzene molecular fragment. Density functional theory (D

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36

Wilson, Timothy R., Anastassia N. Alexandrova, and M. E. Eberhart. "Electron Density Geometry and the Quantum Theory of Atoms in Molecules." Journal of Physical Chemistry A 125, no. 50 (2021): 10622–31. http://dx.doi.org/10.1021/acs.jpca.1c09359.

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37

Pendás, A. Martı́n, M. A. Blanco, and E. Francisco. "Two-electron integrations in the quantum theory of atoms in molecules." Journal of Chemical Physics 120, no. 10 (2004): 4581–92. http://dx.doi.org/10.1063/1.1645788.

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38

Matta, Chérif F., Martin Sichinga, and Paul W. Ayers. "Information theoretic properties from the quantum theory of atoms in molecules." Chemical Physics Letters 514, no. 4-6 (2011): 379–83. http://dx.doi.org/10.1016/j.cplett.2011.08.072.

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39

da Silva, Natieli Alves, Luiz Alberto Terrabuio, and Roberto Luiz Andrade Haiduke. "A quantum theory atoms in molecules investigation of Lewis base protonation." International Journal of Quantum Chemistry 117, no. 3 (2016): 197–207. http://dx.doi.org/10.1002/qua.25310.

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40

P, R. Babila, S. Ashlin E, and Edwin Sheela G. "Spectroscopic, Vibrational and Topology Analysis of (2R, 3R) - Butanediol bis (Methanesulfonate)." Indian Journal of Science and Technology 15, no. 45 (2022): 2500–2507. https://doi.org/10.17485/IJST/v15i45.1022.

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Abstract <strong>Objectives:</strong> To find the (2R, 3R)-Butanediol bis (methanesulfonate) (BBM) to be the most bioactive through DFT calculations and multi-spectroscopic investigations. <strong>Methods:</strong> BBM molecule was characterized by multi-spectroscopic investigations (FT-IR, FT-Raman, UV-Vis) and quantum chemical computations employing density functional theory with wB97XD and cam-B3LYP basis functional. <strong>Findings:</strong> The assignments of vibrational spectral features were made with the help of Gar2ped, which incorporates the Scaled Quantum M

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41

Loncke, Paul G., Timothy A. Gadosy, and Gilles H. Peslherbe. "A theoretical study of the mechanism of 1,2-migrations in methoxysiloxycarbene." Canadian Journal of Chemistry 80, no. 3 (2002): 302–14. http://dx.doi.org/10.1139/v02-013.

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Intramolecular rearrangements of methoxysiloxycarbene (CH3OCOSiH3) have been investigated by means of ab initio molecular orbital theory and hybrid density functional theory calculations. Particular attention was paid to 1,2-silyl migration from oxygen to the carbene carbon, and to the analogous 1,2-methyl migration for comparison. A combination of frontier molecular orbital (FMO) theory, natural bond orbital (NBO) analysis, and the theory of atoms in molecules (AIM) were used to shed light on the mechanistic details of these rearrangements. The present analyses clearly indicate that 1,2-silyl

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42

Fitzsimmons, Amelia, and Mariusz Klobukowski. "Basis set effects in simple compounds of heavy rare gases." Canadian Journal of Chemistry 91, no. 9 (2013): 894–901. http://dx.doi.org/10.1139/cjc-2012-0510.

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Rare-gas hydrides of the type HRgX (Rg = Xe or Rn and X = F, Cl, Br, or I) have been studied using Møller–Plesset and density functional theory methods. Six model core potentials and their associated basis sets were used, with relativistic effects included implicitly. The effects of polarization, correlating, and diffuse basis functions were investigated. Molecular geometries of the metastable hydrides and transition states along the decomposition pathway were computed together with corresponding energies of formation and decomposition. The results of quantum theory of atoms in molecules analy

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43

Dulal, C. Ghosh, and Jana Jibanananda. "Quantum chemical computation of localized orbitals of some simple chemical systems." Journal of Indian Chemical Society Vol. 76, Jan 1999 (1999): 7–9. https://doi.org/10.5281/zenodo.5848614.

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Department of Chemistry, University of Kalyani, Kalyani-741 235, India Manuscript received 30 July 1997, revised 27 February 1998, accepted 21 May 1998 The orbital hybridization and bonding in the diatomic systems, viz. N2, (NO)<sup>-</sup> (NO)<sup>+</sup>, CO and (CN)<sup>-</sup> have been computed through the Localized Molecular Orbitals. Results show that although the bonding in the molecules looks similar to qualitative structure theory, the hybridizations in the atoms are much different from those of qualitative theory.

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Mertsalov, Dmitriy F., Rosa M. Gomila, Vladimir P. Zaytsev, et al. "On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms." Crystals 11, no. 11 (2021): 1406. http://dx.doi.org/10.3390/cryst11111406.

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This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha halogen bonding interactions. The anisotropy of electron density at the heavier halogen atoms provokes the formation of multiple Ha···Ha contacts in the solid state. That is, the heavier Ha-atoms exhibit a region of positive electrostatic potential (σ-hole) along the C–Ha bond and a belt of negative electrostatic potential (σ-lumps) around the

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Leonid, I. Gretchikhin. "Chemical Bonds in Interatomic and Intermolecular Interactions." Chemistry Research Journal 3, no. 2 (2018): 1–11. https://doi.org/10.5281/zenodo.13912928.

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Theory of covalent and ionic bonds at binary interaction of complex atoms and molecular systems has been developed<em>.</em> It has been shown that a negative potential barrier occurs in the process of electron exchange and further increases the bonding energy of interacting particles. Quantum-mechanical substantiation of the origin of built-in electric moment in complex atoms and ions has been given which makes it possible to take into account correctly the electron-dipole and dipole-dipole bonds at binary interaction. It has been demonstrated how the molecules in gaseous phase, the clusters

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Munshi, Parthapratim, and Tayur N. Guru Row. "Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis." Acta Crystallographica Section B Structural Science 62, no. 4 (2006): 612–26. http://dx.doi.org/10.1107/s0108768106017393.

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The topological features of the charge densities, ρ(r), of three bioactive molecules, 2-thiouracil [2,3-dihydro-2-thioxopyrimidin-4(1H)-one], cytosine [4-aminopyrimidin-2(1H)-one] monohydrate and salicylic acid (2-hydroxybenzoic acid), have been determined from high-resolution X-ray diffraction data at 90 K. The corresponding results are compared with the periodic theoretical calculations, based on theoretical structure factors, performed using DFT (density-functional theory) at the B3LYP/6-31G** level. The molecules pack in the crystal lattices via weak intermolecular interactions as well as

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Demaison, Jean, Natalja Vogt, and Agnès Perrin. "Equilibrium Structures of Propane and 2,2-Difluoropropane and Comparison with Other Two-Top Molecules." Molecules 29, no. 20 (2024): 4877. http://dx.doi.org/10.3390/molecules29204877.

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The Born–Oppenheimer ab initio equilibrium structures of propane (CH3)2CH2 and 2,2-difluoropropane (CH3)2CF2 were computed at the CCSD(T) level of theory using a basis set of quadruple zeta quality. The semiexperimental structure of propane was also determined from the ground state rotational constants corrected for rovibrational corrections calculated at the MP2 level of theory. Structural comparisons are made with other molecules and are discussed in terms of the quantum theory of atoms in molecules.

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Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Structural and quantum chemical studies on aryl sulfonyl piperazine derivatives." Journal of Drug Delivery and Therapeutics 9, no. 1-s (2019): 88–97. http://dx.doi.org/10.22270/jddt.v9i1-s.2264.

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The optimized molecular structure and electronic features of aryl sulfonyl piperazine derivatives 1-4 have been investigated theoretically using Gaussian 09 software package and DFT/B3LYP method with 6-31G (d,p) basis set. The reactivity of the title molecules was investigated and both the positive and negative centers of the molecules were identiﬁed using molecular electrostatic potential (MEP) analysis which the results illustrate that the regions reveal the negative electrostatic potential are localized in sulfamide function while the regions presenting the positive potential are localized

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Ley Koo, Eugenio. "Recent Progress in Confined Atoms and Molecules: Superintegrability and Symmetry Breakings." Revista Mexicana de Física 64, no. 4 (2018): 326. http://dx.doi.org/10.31349/revmexfis.64.326.

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This review article has the antecedents of Jaskolski’s 1996 Physics Report Confined Many-electron Systems , the fifteen chapters on the Theory of Confined Quantum Systems in Vols. 57 and 58 of 2009 Advances in Quantum Chemistry, and the nine chapters of the 2014 Monograph “Electronic Structure of Confined Quantum Atoms and Molecules”. In this contribution the last two sets of reviews are taken as the points of reference to illustrate some advances in several lines of research in the elapsed periods. The recent progress is illustrated on the basis of a selection of references from the literatur

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Holstein, J. J., P. Luger, R. Kalinowski, S. Mebs, C. Paulman, and B. Dittrich. "Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin." Acta Crystallographica Section B Structural Science 66, no. 5 (2010): 568–77. http://dx.doi.org/10.1107/s0108768110026480.

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Multipole refinements of larger organic molecules have so far been limited to a few exceptional cases. We report an investigation of the detailed experimental electron-density distribution (EDD) of roxithromycin, a macrolide antibiotic consisting of 134 atoms. Although the experimental multipole refinement on high-resolution synchrotron data converged smoothly, validation of the electron density by calculation of an `experiment minus invariom' difference density revealed conformational disorder of the H atoms. Hydrogen disorder is shown to affect the EDD, the electrostatic potential and atomic

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