Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2

Chemical Physics ◽

10.1016/j.chemphys.2018.10.016 ◽

2019 ◽

Vol 517 ◽

pp. 208-221 ◽

Author(s):

Pham Van Tat ◽

Ulrich K. Deiters

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Energy Surfaces

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Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO

ACS Omega ◽

10.1021/acsomega.0c01540 ◽

2020 ◽

Vol 5 (21) ◽

pp. 12539-12549

Author(s):

Pham Van Tat ◽

Tran Thai Hoa

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Energy Surfaces

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Cross second virial coefficients and dilute gas transport properties of the systems (CH4 + C2H6) and (N2 + C2H6) from accurate intermolecular potential energy surfaces

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2019.03.002 ◽

2019 ◽

Vol 134 ◽

pp. 175-186 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (CO2 + C2H6) and (H2S + C2H6) from Accurate Intermolecular Potential Energy Surfaces

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.9b00212 ◽

2019 ◽

Vol 65 (3) ◽

pp. 968-979 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4+ C3H8) and (CO2+ C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00886 ◽

2017 ◽

Vol 63 (1) ◽

pp. 246-257 ◽

Author(s):

Robert Hellmann

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Cross second virial coefficients and dilute gas transport properties of the (CH 4 + CO 2 ), (CH 4 + H 2 S), and (H 2 S + CO 2 ) systems from accurate intermolecular potential energy surfaces

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2016.07.034 ◽

2016 ◽

Vol 102 ◽

pp. 429-441 ◽

Author(s):

Robert Hellmann ◽

Eckard Bich ◽

Velisa Vesovic

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Potential Energy Surfaces ◽

Gas Transport ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients ◽

Gas Transport Properties ◽

Energy Surfaces

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Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Energy Surfaces

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Ab initio intermolecular potential energy surfaces of the Kr–CS2 and Xe–CS2 complexes

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.07.025 ◽

2015 ◽

Vol 1070 ◽

pp. 88-93 ◽

Author(s):

Ting Yuan ◽

Mingli Yang ◽

Hua Zhu

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Energy Surfaces

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The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.1398102 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8431-8439 ◽

Author(s):

Thomas Bondo Pedersen ◽

Berta Fernández ◽

Henrik Koch ◽

Jan Makarewicz

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Energy Surfaces ◽

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Nonlinear global inversion of potential energy surfaces from the experimentally determined second virial coefficients

Chemical Physics Letters ◽

10.1016/j.cplett.2003.07.006 ◽

2003 ◽

Vol 378 (3-4) ◽

pp. 406-409 ◽

Author(s):

R.C.O. Sebastião ◽

N.H.T. Lemes ◽

L.S. Virtuoso ◽

J.P. Braga

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Virial Coefficients ◽

Second Virial Coefficients ◽

Energy Surfaces

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Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2016.11.020 ◽

2017 ◽

Vol 174 ◽

pp. 105-117 ◽

Author(s):

Song Li ◽

Rui Zheng ◽

Shan-Jun Chen ◽

Yan Chen ◽

Peng Chen

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Rotational Transition ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Vibrational States ◽

Energy Surfaces

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