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Sadeghi, Salar, Nemati-Kande, Ebrahim (2023) Calculation of the Transport and Relaxation Properties of the Ar···HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mechanical Kinetic Theory Results with Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 127 (4) 1053-1067 doi:10.1021/acs.jpca.2c05901

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Reference TypeJournal (article/letter/editorial)
TitleCalculation of the Transport and Relaxation Properties of the Ar···HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mechanical Kinetic Theory Results with Molecular Dynamics Simulations
JournalThe Journal of Physical Chemistry A
AuthorsSadeghi, SalarAuthor
Nemati-Kande, EbrahimAuthor
Year2023 (February 2)Volume127
Issue4
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c05901Search in ResearchGate
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Mindat Ref. ID15691359Long-form Identifiermindat:1:5:15691359:3
GUID0
Full ReferenceSadeghi, Salar, Nemati-Kande, Ebrahim (2023) Calculation of the Transport and Relaxation Properties of the Ar···HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mechanical Kinetic Theory Results with Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 127 (4) 1053-1067 doi:10.1021/acs.jpca.2c05901
Plain TextSadeghi, Salar, Nemati-Kande, Ebrahim (2023) Calculation of the Transport and Relaxation Properties of the Ar···HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mechanical Kinetic Theory Results with Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 127 (4) 1053-1067 doi:10.1021/acs.jpca.2c05901
In(2023, February) The Journal of Physical Chemistry A Vol. 127 (4) American Chemical Society (ACS)

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Nemati-Kande, Ebrahim, Aghababaei, Fatemeh, Sadeghi, Salar (2023) Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO2 complex using a new PES. Physical Chemistry Chemical Physics, 25 (19) 13521-13532 doi:10.1039/d2cp05924j
Aghababaei, Fatemeh, Nemati-Kande, Ebrahim (2024) PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations. Physical Chemistry Chemical Physics, 26 (5) 4724-4735 doi:10.1039/d3cp05145e
Nemati-Kande, Ebrahim, Maghari, Ali (2016) Quantum close coupling calculation of transport and relaxation properties for Hg-H 2 system. Chemical Physics, 479. 99-108 doi:10.1016/j.chemphys.2016.09.029
Gray, Stephen K., Rice, Stuart A. (1986) The photofragmentation of simple van der Waals complexes. Classical statistical theory and comparison with exact classical and approximate quantum dynamics results. Faraday Discussions of the Chemical Society, 82. 307pp. doi:10.1039/dc9868200307
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Halpern, Arthur M. (2023) Thermodynamic Properties of van der Waals Dimers and Trimers of Nonpolar Gases and Their Correlation with Lennard-Jones Potential Well Depths. The Journal of Physical Chemistry A, 127 (7) 1628-1635 doi:10.1021/acs.jpca.3c00047
Menéndez, M., Jambrina, P. G., Zanchet, A., Verdasco, E., Suleimanov, Y. V., Aoiz, F. J. (2019) New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results. The Journal of Physical Chemistry A, 123 (37). 7920-7931 doi:10.1021/acs.jpca.9b06695
Bone, Richard G. A. (1994) Ar-C2H2 van der Waals Dimer: A Pathologically Flat Potential Energy Surface. The Journal of Physical Chemistry, 98 (12). 3126-3138 doi:10.1021/j100063a015
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