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Relevant bibliographies by topics / Quantum theory of atoms in molecule

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Academic literature on the topic 'Quantum theory of atoms in molecule'

Author: Grafiati

Published: 9 March 2023

Last updated: 6 September 2023

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Journal articles on the topic "Quantum theory of atoms in molecule"

1

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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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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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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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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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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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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Fernández-Alarcón, Alberto, José Luis Casals-Sainz, José Manuel Guevara-Vela, et al. "Partition of electronic excitation energies: the IQA/EOM-CCSD method." Physical Chemistry Chemical Physics 21, no. 25 (2019): 13428–39. http://dx.doi.org/10.1039/c9cp00530g.

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We put together equation of motion coupled cluster theory and the interacting quantum atoms electronic energy partition to determine how an absorbed photon changes atomic energies as well as covalent and noncovalent interactions within a molecule or molecular cluster.

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8

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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9

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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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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Dissertations / Theses on the topic "Quantum theory of atoms in molecule"

1

Skaane, Haakon. "Relativistic quantum theory and its applications to atoms and molecules." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.267921.

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Li, Ming. "Quantum Theory of Ion-Atom Interactions." University of Toledo / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1404667900.

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Sharkey, Keeper Layne. "Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/560835.

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Due to the fast increasing capabilities of modern computers it is now feasible to calculate spectra of small atom and molecules with the greater level of accuracy than high-resolution measurements. The mathematical algorithms developed and implemented on high performance supercomputers for the quantum mechanical calculations are directly derived from the first principles of quantum mechanics. The codes developed are primarily used to verify, refine, and predict the energies associated within a given system and given angular momentum state of interest. The Hamiltonian operator used to determine

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Xu, Gang. "Manipulation and quantum control of ultracold atoms and molecules for precision measurements." Access restricted to users with UT Austin EID, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3038196.

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Baskerville, Adam. "The quantum chemical physics of few-particle atoms and molecules." Thesis, University of Sussex, 2018. http://sro.sussex.ac.uk/id/eprint/77136/.

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The many-electron Schrödinger equation for atoms and molecules still remains analytically insoluble after over 90 years of investigation. This has not deterred scientists from developing a large variety of elegant techniques and approximations to workaround this issue and make many-particle quantum calculations computationally tractable. This thesis presents an all-particle treatment of three-particle systems which represent the simplest, most complex, many-particle systems including electron correlation and nuclear motion effects; meaning they provide a close-up view of fundamental particle

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Engdahl, Erik. "Computation of resonance energies and spectral densities in the complex energy plane : application of complex scaling techniques for atoms, molecules and surfaces /." Uppsala : Uppsala Universitet, 1988. http://bibpurl.oclc.org/web/32938.

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Orlando, A. M. "NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES." Doctoral thesis, Università degli Studi di Milano, 2016. http://hdl.handle.net/2434/374929.

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This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well as on the development of novel topological descriptors, like the Source Function for the spin density. The thesis is organized as follows: In chapter 1 the electron density (ED) of a very unusual structural feature in a synthetic beta–sultamic analogue (DTC), has been explored by both low-T single–crystal X–ray diffraction and quantum mechanical simulations to gain insights into the subtle interplay between structure, electron d

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Rossi, François-Noël. "Etude théorique des collisions non réactives entre atomes alcalins et molécules d'hydrogène ou de deuterium : Calcul et analyse des surfaces de potentiel, application aux transitions de structure fine du rubidium." Paris 13, 1986. http://www.theses.fr/1986PA132015.

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Calcul des courbes de potentiel adiabatiques pour les géométries colinéaires et perpendiculaires, à l'aide d'un pseudopotentiel dépendant du moment orbital électronique et d'une approche à deux centres; bon accord avec les calculs ab initio existants. Examen des différentes symétries de ces systèmes dans le formalisme de la théorie des groupes, afin d'étudier les valeurs propres et facteurs propres de l'hamiltonien électronique. Calcul quantique des sections efficaces relatives des transitions de structure fine de Rb induites par collision avec H(2) ou D(2). En tenant compte des niveaux rotati

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Hey, Jakob. "From X-ray diffraction data annealing to comprehensive charge density analysis." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2013. http://hdl.handle.net/11858/00-1735-0000-0001-BBE1-7.

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Fournet, Steven P. "High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity." ScholarWorks@UNO, 2013. http://scholarworks.uno.edu/td/1737.

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Abstract Charge density studies have been conducted on ten CB1 cannabinoid receptor antagonists via high resolution x-ray crystallography. Bond critical point values and various other properties derived from these studies including the electrostatic potential were analyzed in correlation to the affinity of each compound with the CB1 receptor. Correlation/anti-correlation was found between several properties and Ki. The data was also interpreted by principal component analysis with three principal components accounting for 85% of the data variation. Data mining was limit due to the low sample c

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Books on the topic "Quantum theory of atoms in molecule"

1

Atoms in molecules: A quantum theory. Clarendon Press, 1990.

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Bader, Richard F. W. Atoms in molecules: A quantum theory. Clarendon Press, 1994.

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Grant, I. P., ed. Relativistic Quantum Theory of Atoms and Molecules. Springer New York, 2007. http://dx.doi.org/10.1007/978-0-387-35069-1.

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Relativistic quantum theory of atoms and molecules: Theory and computation. Springer, 2007.

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Jenkins, Samantha, and Steven Robert Kirk. Next Generation Quantum Theory of Atoms in Molecules. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0329-0.

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6

1923-, Resnick Robert, ed. Quantum physics of atoms, molecules, solids, nuclei, and particles. 2nd ed. Wiley, 1985.

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March, Norman H. Electron density theory of atoms and molecules. Academic Press, 1992.

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1947-, Friedrich Harald, and Eckhardt Bruno, eds. Classical, semiclassical and quantum dynamics in atoms. Springer, 1997.

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9

Quantum mathematical physics: Atoms, molecules and large systems. 2nd ed. Springer, 2002.

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10

Weitao, Yang, ed. Density-functional theory of atoms and molecules. Oxford University Press, 1989.

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Book chapters on the topic "Quantum theory of atoms in molecule"

1

Hertel, Peter. "Atoms and Molecules." In Quantum Theory and Statistical Thermodynamics. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-58595-6_3.

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Avery, John. "Dimensional Scaling in Quantum Theory." In Structure and Dynamics of Atoms and Molecules: Conceptual Trends. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0263-6_5.

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Lieb, Elliott H. "Some Fundamental Properties of the Ground States of Atoms and Molecules." In Fundamental Aspects of Quantum Theory. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4684-5221-1_23.

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Lombardi, Olimpia, and Chérif F. Matta. "Coarse Graining and the Quantum Theory of Atoms in Molecules." In Philosophical Perspectives in Quantum Chemistry. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-030-98373-4_10.

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Garza, Jorge, and Rubicelia Vargas. "Density Functional Theory Applied on Confined Many-Electron Atoms." In Electronic Structure of Quantum Confined Atoms and Molecules. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-09982-8_8.

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Cioslowski, Jerzy, and Jacek Karwowski. "Quantum-Mechanical Theory of Atoms in Molecules: A Relativistic Formulation." In Mathematical and Computational Chemistry. Springer US, 2001. http://dx.doi.org/10.1007/978-1-4757-3273-3_7.

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Keil, Mark, Shimon Machluf, Yair Margalit, et al. "Stern-Gerlach Interferometry with the Atom Chip." In Molecular Beams in Physics and Chemistry. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-63963-1_14.

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AbstractIn this invited review in honor of 100 years since the Stern-Gerlach (SG) experiments, we describe a decade of SG interferometry on the atom chip. The SG effect has been a paradigm of quantum mechanics throughout the last century, but there has been surprisingly little evidence that the original scheme, with freely propagating atoms exposed to gradients from macroscopic magnets, is a fully coherent quantum process. Specifically, no full-loop SG interferometer (SGI) has been realized with the scheme as envisioned decades ago. Furthermore, several theoretical studies have explained why it is a formidable challenge. Here we provide a review of our SG experiments over the last decade. We describe several novel configurations such as that giving rise to the first SG spatial interference fringes, and the first full-loop SGI realization. These devices are based on highly accurate magnetic fields, originating from an atom chip, that ensure coherent operation within strict constraints described by previous theoretical analyses. Achieving this high level of control over magnetic gradients is expected to facilitate technological applications such as probing of surfaces and currents, as well as metrology. Fundamental applications include the probing of the foundations of quantum theory, gravity, and the interface of quantum mechanics and gravity. We end with an outlook describing possible future experiments.

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Weeks, John D., Andrew Hazi, and Stuart A. Rice. "On the Use of Pseudopotentials in the Quantum Theory of Atoms and Molecules." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143612.ch6.

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Werstiuk, N. H., K. E. Laidig, and J. Ma. "Application of Quantum Theory of Atoms in Molecules to Study of Anomeric Effect in Dimethoxymethane." In ACS Symposium Series. American Chemical Society, 1993. http://dx.doi.org/10.1021/bk-1993-0539.ch010.

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Matta, Chérif F., Ismat Sumar, Ronald Cook, and Paul W. Ayers. "Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory." In Challenges and Advances in Computational Chemistry and Physics. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29022-5_3.

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Conference papers on the topic "Quantum theory of atoms in molecule"

1

Bandrauk, André D., and O. F. Kalman. "Dynamics in Intense Fields - Beyond the Dipole Approximation." In Multiple Excitations of Atoms. Optica Publishing Group, 1986. http://dx.doi.org/10.1364/mea.1986.tuc1.

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We have recently shown in a series of papers [1-7] that coupled equations methods of quantum collision theory can be conveniently used to investigate processes such as direct photodissociation [1-2], Resonance Raman Scattering in weak and strong fields [3-5], and higher order nonlinear spectroscopies [6-7] for diatomics involving several well isolated excited electronic states. This was done using the dressed molecule picture [8-12] of molecule-radiation interaction, wherein photon states are explicitly included into the theoretical description. All these methods are adequate only in the case

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Krainov, V. P. "Barrier-Suppression Ionization of Complex Atoms and Diatomic Molecules." In Applications of High Field and Short Wavelength Sources. Optica Publishing Group, 1997. http://dx.doi.org/10.1364/hfsw.1997.the8.

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Theory of tunneling ionization of atoms and atomic ions by strong low- frequency laser radiation was developed in Ref.[1] (so called ADK- approach). This theory is based on the conception of the quasi-stationary electromagnetoc field producing tunneling ejection of valence electrons. A complex atom or an atomic ion is considered in the frames of quantum defect method; its wave function is an asymptotic wave function at the large distances from the atomic core. In Ref.[2] the angular and energy distributions of ejected electrons in tunneling ionization were obtained.

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Shafagh, Ida, Kevin J. Hughes, Mohamed Pourkashanian, and Alan Williams. "Investigation Into Bio-Aviation Reaction Mechanisms Using Quantum Mechanical Methods." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-67512.

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Using high level model chemistries the C-C and C-H bond dissociation energies for methyl butanoate molecule (MB) were estimated using the Gaussian 03 program at the CBS-QB3 level of calculations. This consequently located the weaker bonds more likely to break. Thermal decomposition of MB over the temperatures 500 to 2000 K was theoretically studied and the rate constants for these channels were calculated. Crucial reactions in combustion, among which there are reactions of the fuel molecule with flame reactive radicals OH and CH3, were studied and the barrier heights for reactions including di

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Domen, K., and T. J. Chuang. "Photofragmentation and Desorption of CH2I2 from Sapphire and Silver Surfaces by a UV Laser." In Microphysics of Surfaces, Beams, and Adsorbates. Optica Publishing Group, 1987. http://dx.doi.org/10.1364/msba.1987.mb2.

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Lasers have been extensively used in recent years to induce gas-surface photochemistry. There exist, however, relatively few mechanistic studies on well characterized surfaces involving electronic excitation of adsorbed molecules. We have recently investigated the electronic excitation effect of CH2I2 molecules adsorbed on a sapphire crystal and silver surfaces with a XeCl laser. The molecule is chosen because it is readily activated by the 308 nm light pulses into its first and antibonding state. The excited molecules can dissociate into CH2I radicals and I atoms with a unit quantum yield in

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Zon, B. A. "Tunneling ionization of molecules." In Applications of High Field and Short Wavelength Sources. Optica Publishing Group, 1997. http://dx.doi.org/10.1364/hfsw.1997.the10.

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The Ammosov–Delone–Krainov theory (ADK, [1]) is a wide-spread theory for describing the tunneling ionization of atoms in high light field. It is an important detail of this theory that the ionization probability is determined not only by the exponential factor, but also by the pre-exponential factor which depends upon the electron orbital momentum and magnetic quantum number.

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Phillips, Thomas G. "Millimeter and submillimeter wave astronomy." In OSA Annual Meeting. Optica Publishing Group, 1986. http://dx.doi.org/10.1364/oam.1986.mh3.

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The interstellar medium consists of diffuse clouds and dense clouds containing atoms, molecules, and dust particles at temperatures ranging from 3 to several hundred kelvins. The dense cloud gas particles are mostly molecular and the species found vary from simple molecules such as H2, CO, CS, HCN, etc. to heavy types such as the cyanopolyynes. Molecules other than symmetric ones, such as H2, have dipole moments and can be observed through their rotational transitions which lie in the millimeter and submillimeter bands. The emission line strengths as seen by large ground radio telescopes are u

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Duarte, Leonardo José, and Roy Edward Bruns. "Infrared intensities of imaginary frequencies: Gas-Phase SN2 Transition States." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202032.

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The gas phase SN2 reaction transition state structures for nine [XCZ_3 Y]^- systems, where X,Y=H,F,Cl and Z = H,F were optimized and their normal modes of vibrations were determined at the QCISD/aug-cc-pVTZ level of theory. Using Quantum Theory of Atoms in Molecules (QTAIM), the atomic charges and atomic dipoles were obtained and used to calculate the Charge – Charge Transfer – Dipolar Polarization (CCTDP) contributions to the imaginary normal mode intensity of transition states. The results show that the imaginary bands are strong, ranging from 1217 to 16086 〖km∙mol〗^(-1), much higher than oc

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von Spakovsky, Michael R., Charles E. Smith, and Vittorio Verda. "Quantum Thermodynamics for the Modeling of Hydrogen Storage on a Carbon Nanotube." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-67424.

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A typical approach for modeling systems at a nanoscale in states of non-equilibrium undergoing an irreversible process is to use an ad hoc mixture of molecular dynamics (linear and nonlinear), i.e. classical mechanics, coupled to assumptions of stable equilibrium which allow one via analogy to incorporate equilibrium thermodynamic state information such as temperature and pressure into the modeling process. However, such an approach cannot describe the actual thermodynamic evolution in state which occurs in these systems since the equation of motion used (Newton’s second law) can only describe

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Rincón, D. A., M. C. Daza, and M. Doerr. "Application of the quantum theory of atoms in molecules (QTAIM) to the study of the enzymatic kinetic resolution of propranolol, an amino alcohol with pharmaceutical applications." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020135.

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Propranolol, ((R,S)-1-iso-propylamino-3-(1-naphthoxy)-2-propanol), is a β-adrenergic antagonist and is commercially available as a racemic mixture. Only the S-enantiomer has the desired therapeutic effect. Therefore, many researchers have been working on strategies to obtain S-propranolol with high enantiomeric purity. One approach to carry out the acetylation of (R,S)-Propranolol using Candida antarctica lipase B, CalB. This reaction leads to an enantiomeric purity of 96% at a relatively low conversion rate of 30 %. In our research group, we have been studying this reaction. The CalB active s

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Prevenslik, Thomas. "Validity of Molecular Dynamics by Quantum Mechanics." In ASME 2013 4th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/mnhmt2013-22027.

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MD is commonly used in computational physics to determine the atomic response of nanostructures. MD stands for molecular dynamics. With theoretical basis in statistical mechanics, MD relates the thermal energy of the atom to its momentum by the equipartition theorem. Momenta of atoms in an ensemble are determined by solving Newton’s equations with inter-atomic forces derived from Lennard-Jones potentials. MD therefore assumes the atom always has heat capacity as otherwise the momenta of the atoms cannot be related to their temperature. In bulk materials, the continuum is simulated in MD by imp

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Reports on the topic "Quantum theory of atoms in molecule"

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GENERAL THEORY OF THE WHOLE PHYSICAL WORLD. SIB-Expertise, 2022. http://dx.doi.org/10.12731/er0599.29072022.

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THE WORK CONSISTS IN COMBINING NEWTON'S CLASSICAL MECHANICS DESCRIBED BY EUCLIDIAN GEOMETRY, EINSTEIN'S GENERAL THEORY OF RELATIVITY, QUANTUM MECHANICS, THE THEORY OF SUPERSYMMETRY AND INFLATION THEORY ON THE BASIS OF THE BASIC LAW OF ECONOMIC HEALTH. THE PROPOSED THEORY, INCLUDING ALLOWS TO GIVE ANSWERS TO THE GLOBAL QUESTIONS OF TODAY'S COSMOLOGY AND ASTROPHYSICS: "WHAT WAS BEFORE THE BIG BANG?"; "WHAT IS DARK MATTER?"; "WHAT IS DARK ENERGY?"; “HOW TO UNDERSTAND PARALLEL WORLDS AND MULTI UNIVERSE''. THE WORK WILL SHOW A STRICT CORRELATION OF ALL INTERACTIONS (GRAVITATIONAL, ELECTROMAGNETIC,

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GENERAL THEORY OF THE WHOLE PHYSICAL WORLD. SIB-Expertise, 2022. http://dx.doi.org/10.12731/er0599.10082022.

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Abstract:

THE WORK CONSISTS IN COMBINING NEWTON'S CLASSICAL MECHANICS DESCRIBED BY EUCLIDIAN GEOMETRY, EINSTEIN'S GENERAL THEORY OF RELATIVITY, QUANTUM MECHANICS, THE THEORY OF SUPERSYMMETRY AND INFLATION THEORY ON THE BASIS OF THE BASIC LAW OF ECONOMIC HEALTH. THE PROPOSED THEORY, INCLUDING ALLOWS TO GIVE ANSWERS TO THE GLOBAL QUESTIONS OF TODAY'S COSMOLOGY AND ASTROPHYSICS: "WHAT WAS BEFORE THE BIG BANG?"; "WHAT IS DARK MATTER?"; "WHAT IS DARK ENERGY?"; “HOW TO UNDERSTAND PARALLEL WORLDS AND MULTI UNIVERSE''. THE WORK WILL SHOW A STRICT CORRELATION OF ALL INTERACTIONS (GRAVITATIONAL, ELECTROMAGNETIC,

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