Potential energy surface and second virial coefficient of methane-water fromab initiocalculations

Omololu Akin-Ojo; Krzysztof Szalewicz

doi:10.1063/1.2033667

Potential energy surface and second virial coefficient of methane-water fromab initiocalculations

The Journal of Chemical Physics ◽

10.1063/1.2033667 ◽

2005 ◽

Vol 123 (13) ◽

pp. 134311 ◽

Cited By ~ 42

Author(s):

Omololu Akin-Ojo ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Journal of Chemical Theory and Computation ◽

10.1021/ct400863t ◽

2013 ◽

Vol 9 (12) ◽

pp. 5395-5403 ◽

Cited By ~ 221

Author(s):

Volodymyr Babin ◽

Claude Leforestier ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b01069 ◽

2018 ◽

Vol 63 (2) ◽

pp. 470-481 ◽

Cited By ~ 19

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Transport Properties ◽

Virial Coefficient ◽

Energy Surface ◽

State Of The Art ◽

Second Virial Coefficient ◽

Intermolecular Potential ◽

Dilute Gas ◽

Gas Transport Properties

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Ab initio potential energy surface, infrared spectrum, and second virial coefficient of the He–CO complex

The Journal of Chemical Physics ◽

10.1063/1.469644 ◽

1995 ◽

Vol 103 (1) ◽

pp. 321-332 ◽

Cited By ~ 68

Author(s):

Robert Moszynski ◽

Tatiana Korona ◽

Paul E. S. Wormer ◽

Ad van der Avoird

Keyword(s):

Infrared Spectrum ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Journal of Chemical Theory and Computation ◽

10.1021/ct5005802 ◽

2014 ◽

Vol 10 (8) ◽

pp. 3585-3585 ◽

Cited By ~ 2

Author(s):

Volodymyr Babin ◽

Claude Leforestier ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Journal of Chemical Theory and Computation ◽

10.1021/ct500284p ◽

2014 ◽

Vol 10 (5) ◽

pp. 2212-2212

Author(s):

Volodymyr Babin ◽

Claude Leforestier ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Ab initio potential energy surface and second virial coefficient for He–H2O complex

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00244-0 ◽

2002 ◽

Vol 591 (1-3) ◽

pp. 231-243 ◽

Cited By ~ 43

Author(s):

Konrad Patkowski ◽

Tatiana Korona ◽

Robert Moszynski ◽

Bogumil Jeziorski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient

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Note: Second virial coefficient of the water-hydrogen complex from an explicitly correlated potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.3639191 ◽

2011 ◽

Vol 135 (11) ◽

pp. 116101 ◽

Cited By ~ 10

Author(s):

Yohann Scribano ◽

Omololu Akin-Ojo ◽

Alexandre Faure

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Virial Coefficient ◽

Energy Surface ◽

Second Virial Coefficient ◽

Explicitly Correlated ◽

Water Hydrogen

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Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

Journal of Chemical Theory and Computation ◽

10.1021/ct500079y ◽

2014 ◽

Vol 10 (4) ◽

pp. 1599-1607 ◽

Cited By ~ 173

Author(s):

Volodymyr Babin ◽

Gregory R. Medders ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Water Potential ◽

First Principles ◽

Virial Coefficient ◽

Energy Surface ◽

Third Virial Coefficient ◽

Small Clusters

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An accurate, global, ab initio potential energy surface for the H + 3 molecule

Molecular Physics ◽

10.1080/002689700162540 ◽

2000 ◽

Vol 98 (5) ◽

pp. 261-273 ◽

Cited By ~ 10

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface

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HIGH-ACCURATE INTERMOLECULAR POTENTIAL ENERGY SURFACE OF HCN−H2 COMPLEX WITH INTRAMOLECULAR VIBRATIONAL MODE OF HCN INCLUDED

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wa08 ◽

2016 ◽

Author(s):

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibrational Mode ◽

Intermolecular Potential

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