Algebraic second virial coefficient of the Mie m − 6 intermolecular potential based on perturbation theory

2021 ◽  
Vol 154 (23) ◽  
pp. 234502
Author(s):  
Thijs van Westen
Keyword(s):  
Perturbation Theory ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Intermolecular Potential

The statistical mechanics of assemblies of axially symmetric molecules - II. Second virial coefficients

1954 ◽  
Vol 221 (1147) ◽  
pp. 508-516 ◽  
Keyword(s):  
Carbon Dioxide ◽  
General Theory ◽  
Force Field ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Intermolecular Potential ◽  
Crystal Data ◽  
Axially Symmetric ◽  
Second Virial Coefficients

A general theory of the second virial coefficient of axially symmetric molecules is developed, the directional part of the intermolecular field being treated as a perturbationon the central-force part. The method is applicable to any type of intermolecular potential, particular models of directional interaction being obtained by suitable choices of parameters. Simple expressions are given for the second virial coefficient due to several types of directional force. The theory is illustrated by some calculations on the force field of carbon dioxide and its relation to the second virial coefficient and crystal data. These indicate that there is strong quadrupole interaction between carbon dioxide molecules.

Intermolecular potential and second virial coefficient of the water–hydrogen complex

2004 ◽  
Vol 120 (2) ◽  
pp. 710-720 ◽  
Author(s):  
Matthew P. Hodges ◽  
Richard J. Wheatley ◽  
Gregory K. Schenter ◽  
Allan H. Harvey
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Intermolecular Potential ◽  
Water Hydrogen

scholarly journals Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study

2017 ◽  
Vol 56 (2) ◽  
Author(s):  
M. Monajjemi ◽  
F. Naderi ◽  
F. Mollaamin ◽  
M. Khaleghian
Keyword(s):  
Potential Energy ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Energy Curve ◽  
Basis Set Superposition Error ◽  
Second Virial Coefficients ◽  
Calculated Potential Energy

Intermolecular potential energy surface for an interaction of drug with Na has been examined using HF level of theory with 6-31G* basis set. The name of drug is meso-tetrakis (p-sulphonatophenyl) porphyrin (here after abbreviated to TSPP) . The numbers of Na<sup>+</sup> have a significant effect on the calculated potential energy curve (including position, depth, and width of the potential well). Counterpoise (CP) correction has been used to show the extent of the basis set superposition error (BSSE) on the potential energy curves obtained for TSPPNa. The second virial coefficients are calculated by these data.

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