Relevant bibliographies by topics / Symmetric top molecules

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Symmetric top molecules'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Symmetric top molecules"

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Chang, Zhe. "Spectra of symmetric-top molecules and the quantum-deformed-symmetric-top model." Physical Review A 46, no. 3 (August 1, 1992): 1400–1412. http://dx.doi.org/10.1103/physreva.46.1400.

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Mitra, Debayan, Nathaniel B. Vilas, Christian Hallas, Loïc Anderegg, Benjamin L. Augenbraun, Louis Baum, Calder Miller, Shivam Raval, and John M. Doyle. "Direct laser cooling of a symmetric top molecule." Science 369, no. 6509 (September 10, 2020): 1366–69. http://dx.doi.org/10.1126/science.abc5357.

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Ultracold polyatomic molecules have potentially wide-ranging applications in quantum simulation and computation, particle physics, and quantum chemistry. For atoms and small molecules, direct laser cooling has proven to be a powerful tool for quantum science in the ultracold regime. However, the feasibility of laser-cooling larger, nonlinear polyatomic molecules has remained unknown because of their complex structure. We laser-cooled the symmetric top molecule calcium monomethoxide (CaOCH3), reducing the temperature of ~104 molecules from 22 ± 1 millikelvin to 1.8 ± 0.7 millikelvin in one dimension and state-selectively cooling two nuclear spin isomers. These results demonstrate that the use of proper ro-vibronic transitions enables laser cooling of nonlinear molecules, thereby opening a path to efficient cooling of chiral molecules and, eventually, optical tweezer arrays of complex polyatomic species.
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McDowell, Robin S. "Rotational partition functions for symmetric‐top molecules." Journal of Chemical Physics 93, no. 4 (August 15, 1990): 2801–11. http://dx.doi.org/10.1063/1.458865.

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Wang, S. P., and M. Schwartz. "Rotational Diffusion in Prolate Symmetric top Molecules." Spectroscopy Letters 21, no. 9-10 (December 1988): 919–25. http://dx.doi.org/10.1080/00387018808082354.

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Wall, Michael L., Kenji Maeda, and Lincoln D. Carr. "Simulating quantum magnets with symmetric top molecules." Annalen der Physik 525, no. 10-11 (September 23, 2013): 845–65. http://dx.doi.org/10.1002/andp.201300105.

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Ghoshal, Sharmistha, and Pradip N. Ghosh. "Forbidden rotational transitions in symmetric top molecules." Journal of Molecular Spectroscopy 110, no. 2 (April 1985): 364–68. http://dx.doi.org/10.1016/0022-2852(85)90302-9.

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Jagod, Mary-Frances, and Takeshi Oka. "Inertial defects of planar symmetric top molecules." Journal of Molecular Spectroscopy 139, no. 2 (February 1990): 313–27. http://dx.doi.org/10.1016/0022-2852(90)90068-2.

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Wall, M. L., K. Maeda, and Lincoln D. Carr. "Realizing unconventional quantum magnetism with symmetric top molecules." New Journal of Physics 17, no. 2 (February 4, 2015): 025001. http://dx.doi.org/10.1088/1367-2630/17/2/025001.

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Yu, Phelan, Lawrence W. Cheuk, Ivan Kozyryev, and John M. Doyle. "A scalable quantum computing platform using symmetric-top molecules." New Journal of Physics 21, no. 9 (September 24, 2019): 093049. http://dx.doi.org/10.1088/1367-2630/ab428d.

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Gershnabel, E., and I. Sh Averbukh. "Deflection of rotating symmetric top molecules by inhomogeneous fields." Journal of Chemical Physics 135, no. 8 (August 28, 2011): 084307. http://dx.doi.org/10.1063/1.3626873.

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Dissertations / Theses on the topic "Symmetric top molecules"

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Tkac, Ondrej. "Inelastic scattering of symmetric top molecules." Thesis, University of Bristol, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627964.

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Rotationally inelastic scattering of symmetric top molecules is examined by crossed molecular beam and velocity map imaging experiments using a newly constructed instrument. The systems studied are collisions of methyl radicals and ammonia molecules with rare gases and diatomic molecules. Resonance-enhanced multi-photon ionization detection provides velocity map images for ND3 molecules in a single n't, level, and for methyl radicals in levels corresponding to a single rotational angular momentum quantum number (n'), but averaged over a subset of the projection quantum number k'. Product level-resolved angular scattering distributions are extracted from measured images, and for CD3, CH3 and ND3 + He systems are compared with full close-coupling quantum-mechanical scattering calculations that used ab initio potential energy surfaces. These calculations were performed by collaborating groups at Radboud University Nijmegen (ND3 + He), and Johns Hopkins University and the University of Maryland (CD3 / CH3 + He). The experimental measurements provide rigorous tests of the accuracy of the potential energy surfaces and computed quantum scattering dynamics, and agreement between experiment and theory is excellent. For the experimental studies of ND3, a hexapole electrostatic lens was used for the 11 initial state-selection of ND3 molecules in their electronic and vibrational ground states in a molecular beam. For selected final quantum states, the effect of collision energy on the differential cross section for the ND3 + He system was explored in the range 230 - 720 cm-I. For methyl radical scattering experiments, this initial state selection was not possible, but colling in a supersonic expansion restricted the radicals to n = 0 and 1 rotational angular momentum levels prior to the collisions of interest. The inelastic scattering of methyl radicals and ammonia molecules with He and H2 (and D2 in the case of methyl radicals) is predominantly forward scattered for small changes in the n quantum number, but the scattering shifts to the sideways and backward directions as I'!.n increases. The comparison of experimental differential cross sections with theoretical calculations also reveals the dependence of scattering on the k' - projection quantum number and on further features of the scattering dynamics such as the impact parameter. The inelastic scattering ofND3 with Ar and methyl radical with Ar and N2 is dominated by forward scattering for all final levels probed. Common features of the scattering dynamics of these two symmetric top molecules, one closed shell and the other an open-shell radical, are identified and discussed.
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Schroderus, J. (Jyrki). "Internal rotation in symmetric top molecules." Doctoral thesis, University of Oulu, 2004. http://urn.fi/urn:isbn:9514275675.

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Abstract Internal rotation in symmetric top molecules offers an excellent opportunity to investigate large amplitude motion in a relatively simple intramolecular environment. Due to specific symmetry characteristics of a symmetric top molecular frame, the internal rotation degree of freedom is in the zeroth order approximation separable from the small amplitude vibrations and the overall rotation, thus enabling to characterize the vibrational-torsional-rotational energy structure with a relatively simple Hamiltonian. Lessons from symmetric internal rotor studies may be applied to more complex systems, such as asymmetric internal rotors and macromolecules. This thesis deals with internal rotation in CH3SiH3, CH3SiD3, CH3CF3 which have become a prototype of symmetric internal rotors. The thesis presents high resolution vibration-torsion-rotation spectra and detailed analysis of these molecules. Particular attention is focused on torsion-mediated interactions, such as Coriolis-type interactions and Fermi-type interactions, coupling the internal rotation and the small amplitude vibrational motion. The studies show that the expansion of the data to the small amplitude vibrations and inclusion of the torsion-mediated interactions play a crucial role in order to obtain an appropriate characterization of the vibrational-torsional-rotational energy level structure and physically meaningful molecular parameters.
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Paso, Risto. "Rotation-vibration spectroscopy of certain symmetric top molecules." Oulu : University of Oulu, 1985. http://catalog.hathitrust.org/api/volumes/oclc/12672901.html.

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Alanko, S. (Seppo). "High resolution infrared spectroscopy on the fundamental bands of 13CH3I." Doctoral thesis, University of Oulu, 1999. http://urn.fi/urn:isbn:9514251857.

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Abstract This thesis deals with the rotation-vibration theory and high resolution infrared spectroscopy of semirigid C3 molecules. Semirigid molecules form a class of molecules which are strongly bound with one well defined structure, and without low frequency internal motions. The theory, as well as the experimental studies of semirigid molecules are of special importance in the field of rotation-vibration spectroscopy. They provide a good starting point for interpreting and analyzing the spectra of practically all types of molecules. In this work, the theory is reviewed fromthe standpoint of one particular molecule, 13CH3I, which is a prolate symmetric top with C3 symmetry. The origin and the properties of the rotation-vibration Hamiltonian are discussed in detail. Molecular symmetry plays an important role in these studies. The expansion of the Hamiltonian for nuclear motion in powers of the vibrational operators converges rapidly as numerical examples thoughout the treatment indicate. The molecule is thus a good subject for the perturbation calculations, also reviewed here in detail. 13CH3I can be considered as a model example of semirigid molecules. From the spectroscopic point of view, this thesis is a study of the six fundamental bands of 13CH3I. The rotational analysis of the vibrational ground state is first given. Special attention is paid to obtaining the axial rotational constants which are problematic for symmetric top molecules. The relatively high energy level density of 13CH3I leads to several resonances. The fundamental bands, especially the higher ones, must therefore be treated as parts of band systems. Care is paid to properly take into account the effects of the near-lying vibrational levels on the constants of the fundamentals. Certain ambiguities in the rotation-vibration Hamiltonian of 13CH3I are also discussed.
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Tam, Hungsze. "Microwave Spectra of ¹³C Isotopic Species of Methyl Cyanide in the Ground, v₈=1 and v₈=2 Vibrational States." Thesis, North Texas State University, 1988. https://digital.library.unt.edu/ark:/67531/metadc332039/.

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The problem of the quadrupole interaction occurring in a vibrating-rotating C₃v symmetric top molecule has been studied in detail. The quadrupole interaction has been treated as another perturbation term to a general frequency expression accounting for the vibrating-rotating interaction of the molecule so that a complete frequency formula is obtained for both interactions, and from which hyperfine spectral components are predicted and measured. The hyperfine transitions in the ground, and v₈=1 and v₈=2 excited vibrational states of the ¹³C isotopes of methyl cyanide have been investigated in the frequency range 17-72 GHz, primarily in the low J transitions (0≤J≤3). The study of the ground state of isotope i3CH3i3CN, and the v₈=1, v₈=2 excited vibrational states for all the isotopes have been conducted here for the first time. A substantial perturbation has been discovered and discussed at the ΔJ=3→4 transitions within the Kl=1 sets in the v₈=1 mode for isotopes ¹³CH₃CN and CH₃¹³CN. A total of 716 hyperfine transitions have been assigned from measurements, only 7 of which have been measured previously. A total of 84 molecular constants have been reported; 70 of these constants are derived for the first time from microwave data.
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Neacsu, Corneliu Cātālin Verfasser], Thomas [Akademischer Betreuer] Elsässer, Markus B. [Akademischer Betreuer] Raschke, and Oliver [Akademischer Betreuer] [Benson. "Tip-enhanced near-field optical microscopy : from symmetry selectivity to single molecule sensitivity / Corneliu Catalin Neacsu. Gutachter: Thomas Elsässer ; Markus B. Raschke ; Oliver Benson." Berlin : Humboldt Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2011. http://d-nb.info/1015016847/34.

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"Tunneling dynamics of symmetric top XY₃ molecules in uniform DC electric fields." 2006. http://library.cuhk.edu.hk/record=b5892856.

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Abstract:
Wong Yuen-yee.
Thesis submitted in: August 2005.
Thesis (M.Phil.)--Chinese University of Hong Kong, 2006.
Includes bibliographical references (leaves 121-125).
Abstracts in English and Chinese.
THESIS COMMITTEE --- p.ii
ABSTRACT --- p.iii
摘要 --- p.iv
ACKNOWLEDGEMENTS --- p.v
TABLE OF CONTENT --- p.vi
LIST OF TABLES --- p.viii
LIST OF FIGURES --- p.xi
Chapter Chapter 1 --- Introduction --- p.1
Chapter Chapter 2 --- Quantum Mechanical Background --- p.9
Chapter 2.1 --- Molecular energy operator and the Born-Oppenheimer approximation --- p.9
Chapter 2.2 --- Electronic wavefunctions --- p.16
Chapter 2.3 --- Vibrational wavefunctions --- p.22
Chapter 2.4 --- Rotational wave function --- p.28
Chapter 2.5 --- Tunneling Phenomenon --- p.31
Chapter Chapter 3 --- Implementation --- p.35
Chapter 3.1 --- Inversion potential --- p.37
Chapter 3.2 --- Zero-field vibrational wavefunctions --- p.39
Chapter 3.3 --- Zero-field rovibrational levels --- p.43
Chapter 3.4 --- Stark energy and rovibrational levels in DC fields --- p.49
Chapter 3.5 --- Transition dipole moments and intensities calculations --- p.52
Chapter Chapter 4 --- Results and Discussions --- p.57
Chapter 4.1 --- "Inversion potentials, levels, and energies" --- p.57
Chapter 4.2 --- Rovibrational levels and spectrum at zero-field --- p.70
Chapter 4.3 --- Rovibrational spectrum in DC fields --- p.83
Chapter 4.3.1 --- Localization of vibrational wavefunctions --- p.83
Chapter 4.3.2 --- Rovibrational energies and spectra --- p.89
Chapter 4.4 --- Discussion --- p.118
REFERENCE --- p.121
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Xing, Guoqiang. "Orientation effects in cross-beam ionization reactions between potassium and symmetric-top molecules." Thesis, 1993. http://hdl.handle.net/1911/16690.

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Symmetric-top molecules (CF$\sb3$Br, CF$\sb3$Cl, CF$\sb3$H and CH$\sb3$Br) in a seeded supersonic nozzle beam are orientation selected by a hexapole electric field, and collide at a right angle with fast (3-40 eV) potassium atoms. The ionization reactions at two different molecular orientations are studied: $$\eqalign{&\rm K + CX\sb3 - Y \to K\sp+ + CX\sb3 + Y\sp-\qquad (Tails\ Orientation)\cr &\rm K + Y - CX\sb3 \to K\sp+ + CX\sb3 + Y\sp-\qquad (Heads\ Orientation)\cr}$$ We observed that collision ionization reactions are influenced greatly by molecular orientations. For CF$\sb3$Br, CH$\sb3$Br and CF$\sb3$Cl, the reactivities are greater with the heads orientation than that with the tails orientation, but for CF$\sb3$H, the H end is unreactive. The steric effects are more pronounced at the low energy end near the thresholds, and almost disappear at energies above 20 eV. Most importantly, we also found that the energy thresholds of these reactions are different for heads and tails orientations, indicating that the electron affinity of a molecule should be considered as an anisotropic parameter. Some features of the experimental results are explained by the Harpoon Electron Transfer model. Further theoretical and experimental studies are required for the fully understanding of the reaction dynamics.
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Books on the topic "Symmetric top molecules"

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Hüttner, W., ed. Symmetric Top Molecules. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3.

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Hüttner, W., ed. Rotational Constants of Diamagnetic Diatomic, Linear, Symmetric Top Molecules. Berlin/Heidelberg: Springer-Verlag, 1998. http://dx.doi.org/10.1007/b60165.

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Hüttner, W., ed. Rotational and Related Constants of Diamagnetic Diatomic, Linear, and Symmetric Top Molecules. Berlin/Heidelberg: Springer-Verlag, 1992. http://dx.doi.org/10.1007/b42304.

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(Contributor), J. Demaison, H. Hübner (Contributor), and G. Wlodarczak (Contributor), eds. Rotational, l-type, Centrifugal Distortion and Related Constants of Diamagnetic Diatomic, Linear, and Symmetric Top Molecules (Landolt-Bornstein, 2/24/a). Springer, 1998.

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Demaison, J., W. Hüttner, E. Tiemann, and G. Wlodarczak. Rotational, l-type, Centrifugal Distortion and Related Constants of Diamagnetic Diatomic, Linear, and Symmetric Top Molecules / Rotations-, l-Aufspaltungs-, ... Relationships in Science & Technology). Springer, 1992.

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Li, Wai-Kee, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak. Problems in Structural Inorganic Chemistry. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198823902.001.0001.

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The First Edition of this book, which appeared in 2013, serves as a problem text for Part I (Fundamentals of Chemical Bonding) and Part II (Symmetry in Chemistry) of the book Advanced Structural Inorganic Chemistry published by Oxford University Press in 2008. A Chinese edition was published by Peking University Press in August in the same year. Since then the authors have received much feedback from users and reviewers, which prompted them to prepare a Second Edition for students ranging from freshmen to senior undergraduates who aspire to attend graduate school after finishing their first degree in Chemistry. Four new chapters are added to this expanded Second Edition, which now contains over 400 problems and their solutions. The topics covered in 13 chapters follow the sequence: electronic states and configurations of atoms and molecules, introductory quantum chemistry, atomic orbitals, hybrid orbitals, molecular symmetry, molecular geometry and bonding, crystal field theory, molecular orbital theory, vibrational spectroscopy, crystal structure, transition metal chemistry, metal clusters: bonding and reactivity, and bioinorganic chemistry. The problems collected in this volume originate from examination papers and take-home assignments that have been part of the teaching program conducted by senior authors at The Chinese University of Hong Kong over nearly a half-century. Whenever appropriate, source references in the chemical literature are given for readers who wish to delve deeper into the subject. Eight Appendices and a Bibliography listing 157 reference books are provided to students and teachers who wish to look up comprehensive presentations of specific topics.
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Autschbach, Jochen. Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.001.0001.

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‘Quantum Theory for Chemical Applications (QTCA): From basic concepts to advanced topics’ is an introduction to quantum theory for students and practicing researchers in chemistry, chemical engineering, or materials chemistry. The text is self-contained such that only knowledge of high school physics, college introductory calculus, and college general chemistry is required, and it features many worked-out exercises. QTCA places special emphasis on the orbital models that are central to chemical applications of quantum theory. QTCA treats the important basic topics that a quantum theory text for chemistry must cover, and less-often treated models, such as the postulates of quantum theory and the mathematical background, the particle in a box, in a cylinder, and in a sphere, the harmonic oscillator and molecular vibrations, atomic and molecular orbitals, electron correlation, perturbation theory, and the basic aspects of various spectroscopies. Additional basic and advanced topics advanced topics that are covered in QTCA are band structure theory, relativistic quantum theory and its relevance to chemistry, the interactions of atoms and molecules with electromagnetic fields, and response theory. Finally, while it is not primarily a guide to computational chemistry, QTCA provides a solid theoretical background for many of the quantum chemistry methods used in contemporary research and in undergraduate computational chemistry laboratory courses. The text includes several appendices with important mathematical background, such as linear algebra and point group symmetry.
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Dyall, Kenneth G., and Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.001.0001.

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This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
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Book chapters on the topic "Symmetric top molecules"

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Hüttner, W. "Symmetric Top Molecules: Introduction." In Symmetric Top Molecules, 6–26. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_2.

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Demaison, J. "78 C3H10FP Trimethylphosphine – hydrogen fluoride (1/1)." In Symmetric Top Molecules, 163. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_80.

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Demaison, J. "79 C3H11NS N,N-dimethylmethanamine – hydrogen sulfide (1/1)." In Symmetric Top Molecules, 164. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_81.

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Demaison, J. "80 C3H12AlN Trimethylaluminum ammonia (1/1)." In Symmetric Top Molecules, 165. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_82.

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Demaison, J. "81 C4BF9O Carbonyltris(trifluoromethyl)boron." In Symmetric Top Molecules, 166. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_83.

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Demaison, J. "82 C4F3N 4,4,4-Trifluoro-2-butynenitrile." In Symmetric Top Molecules, 167. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_84.

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Demaison, J. "83 C4F10 1,1,1,2,3,3,3-Heptafluoro-2-(trifluoromethyl)propane." In Symmetric Top Molecules, 168. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_85.

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Demaison, J. "84 C4HF9 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propane." In Symmetric Top Molecules, 169. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_86.

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Demaison, J. "85 C4H3F3 1,1,1-Trifluoro-2-butyne." In Symmetric Top Molecules, 170. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_87.

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Demaison, J. "86 C4H3N 1-Isocyano-1-propyne." In Symmetric Top Molecules, 171–72. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-47532-3_88.

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Conference papers on the topic "Symmetric top molecules"

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Mikhailov, Vladimir M., and M. A. Smirnov. "Rotational dependence of giant l-type doubling in symmetric top molecules." In 13th Symposium and School on High-Resolution Molecular Spectroscopy, edited by Leonid N. Sinitsa. SPIE, 2000. http://dx.doi.org/10.1117/12.375358.

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Mikhailov, Vladimir M., E. I. Lobodenko, and M. A. Smirnov. "Evaluation and asymptotic behavior of Herman-Wallis factors for multiquantum vibrational transitions in symmetric top molecules." In 7th International Symposium on Atmospheric and Ocean Optics, edited by Gennadii G. Matvienko and Mikhail V. Panchenko. SPIE, 2000. http://dx.doi.org/10.1117/12.411925.

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Cherkasov, M. R. "The theory and calculations of the collision line mixing effects in the rotational spectra of symmetric top molecules." In Fifteenth International Symposium on Atmospheric and Ocean Optics/Atmospheric Physics, edited by Gennadii G. Matvienko and Yurii N. Ponomarev. SPIE, 2009. http://dx.doi.org/10.1117/12.820962.

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Müller, Holger, Robert Sams, Isabelle Kleiner, Keeyoon Sung, John Pearson, Brian Drouin, Linda Brown, Frank Lewen, and Matthias Ordu. "ROTATIONAL SPECTROSCOPY AS A TOOL TO INVESTIGATE INTERACTIONS BETWEEN VIBRATIONAL POLYADS IN SYMMETRIC TOP MOLECULES: LOW-LYING STATES v8 ≤ 2 OF METHYL CYANIDE." In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.fb04.

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Rubby, Md Fazlay, Mohammad Salman Parvez, Prosanto Biswas, Hasina Huq, and Nazmul Islam. "Experimental and Numerical Analysis of Fluid Flow Through a Micromixer With the Presence of Electric Field." In ASME 2020 Fluids Engineering Division Summer Meeting collocated with the ASME 2020 Heat Transfer Summer Conference and the ASME 2020 18th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/fedsm2020-20307.

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Abstract Fluid flows in a microchannel with highly ordered laminar fashion. For this reason, two different fluid streams cannot mix easily, or it takes a very long time. The problem becomes intense for large molecules such as peptides, proteins, and nucleic acids during rapid mixing for biochemical applications in a microfluidic device. Many researchers tried to solve this problem by applying an electric potential. In this work, a numerical simulation was performed on a 2D micromixer. Four symmetric electrodes were placed on the wall of a straight microchannel of width 19 μm. The electroosmotic slip velocity boundary condition was used to create the turbulence on the laminar fluid stream. It was found that this model creates a well-mixed flow at the channel outlet. Then the input parameters were changed to compare the mixing performance in terms of concentration distribution at the channel outlet. Channel width, inter-electrodes gap, the magnitude of electric potential, frequency of the electric potential and asymmetricity of the electrodes were changed and results were compared. An experimental micromixer like the numerical model was fabricated by dc magnetron sputtering machine. Four gold electrodes (thickness, 120 nm) were sputtered on top of a silicon substrate. The value of the input parameters was chosen based on the results obtained from the numerical simulation. To test the mixing functionality of our device the movement of tracer particles was tracked down on the zone surrounded by four electrodes. The micro-PIV (Particulate Image Velocimetry) system was used to analyze the movement of the tracer particles and visualize the flow field in the mixing zone. The magnitude of the AC electric potential and frequency was changed to find out the optimum input parameters for the micromixer. These results could play an important role to design and improve a micromixer design using an AC electric field. A micromixer has many potential applications in biology (DNA analysis, enzyme Screening), chemistry (synthesis, polymerization) and detection (drug discovery, diagnosis).
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Carlos-Chilo, A. F., F. F. H. Aragon, L. Villegas-Lelovsky, and D. G. Pacheco-Salazar. "Ab-initio Calculations of Structural Parameters, Band Structure and Density of States of Delafossite CuAlO." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020143.

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Delafossite CuAlO2 is a p-type transparent semiconductor oxide with space group R-3m (N°166) is a material with extended applications in different fields. Structural parameters, band structure, and density of CuAlO2 have been investigated in the light of the Density Functional Theory (DFT) using PBE pseudopotentials (norm-conserving pseudopotentials). Our calculations are performed with the ABINIT package using cut-off energy of 100 Hartree, showing convergence to cut-off energy up to 30 Hartree. The lattice parameters of CuAlO2 obtained after the relaxation process are a = b = 2.904 Å and c = 17.202 Å; and consequently, volume of V=174.014 Å3 , also the derivate of the bulk modules Bo´=4.1, and bulk modulus Bo=174 Gpa were found. We find that discrepancies between our calculated lattice parameters a, c, and c/a are overestimated about 0.798%, 0.591%, and 0.219% compared to the reference’s theoretical calculations of Qi-Jun Liu et,al respectively. The calculated energy band structure of CuAlO2 and the high-symmetry points of Brillouin Zone show that the delafossite structure has an indirect band gag (~ 1.21 eV) because the top valence and the bottom conduction are found at F point and Г point, respectively. This work aims to study structural parameters, band structure, and density of states of delafossite CuAlO2 and give one application as solar cell.
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Senoo, Shigeki, and Alexander J. White. "Numerical Simulations of Unsteady Wet Steam Flows With Non-Equilibrium Condensation in the Nozzle and the Steam Turbine." In ASME 2006 2nd Joint U.S.-European Fluids Engineering Summer Meeting Collocated With the 14th International Conference on Nuclear Engineering. ASMEDC, 2006. http://dx.doi.org/10.1115/fedsm2006-98202.

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Numerical techniques for non-equilibrium condensing flows are presented. Conservation equations for homogeneous gas-liquid two-phase compressible flows are solved by using a finite volume method based on an approximate Riemann solver. The phase change consists of the homogeneous nucleation and growth of existing droplets. Nucleation is computed with the classical Volmer-Frenkel model, corrected for the influence of the droplet temperature being higher than the steam temperature due to latent heat release. For droplet growth, two types of heat transfer model between droplets and the surrounding steam are used: a free molecular flow model and a semi-empirical two-layer model which is deemed to be valid over a wide range of Knudsen number. The computed pressure distribution and Sauter mean droplet diameters in a convergent-divergent (Laval) nozzle are compared with experimental data. Both droplet growth models capture qualitatively the pressure increases due to sudden heat release by the non-equilibrium condensation. However the agreement between computed and experimental pressure distributions is better for the two-layer model. The droplet diameter calculated by this model also agrees well with the experimental value, whereas that predicted by the free molecular model is too small. Condensing flows in a steam turbine cascade are calculated at different Mach numbers and inlet superheat conditions and are compared with experiments. Static pressure traverses downstream from the blade and pressure distributions on the blade surface agree well with experimental results in all cases. Once again, droplet diameters computed with the two-layer model give best agreement with the experiments. Droplet sizes are found to vary across the blade pitch due to the significant variation in expansion rate. Flow patterns including oblique shock waves and condensation-induced pressure increases are also presented and are similar to those shown in the experimental Schlieren photographs. Finally, calculations are presented for periodically unsteady condensing flows in a low expansion rate, convergent-divergent (Laval) nozzle. Depending on the inlet stagnation subcooling, two types of self-excited oscillations appear: a symmetric mode at lower inlet subcooling and an asymmetric mode at higher subcooling. Plots of oscillation frequency versus inlet sub-cooling exhibit a hysteresis loop, in accord with observations made by other researchers for moist air flow.
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Reports on the topic "Symmetric top molecules"

1

Clabo, D. A. Jr. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules. Office of Scientific and Technical Information (OSTI), April 1987. http://dx.doi.org/10.2172/6117857.

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