On the thermodynamic characteristics of the benzene...Ar{sub 2} complex: An application of the ab initio intermolecular potential
Journal Article
·
· International Journal of Quantum Chemistry
- Institute of Physical Chemistry (Czechoslovakia)
The benzene...Ar{sub 2} cluster was studied by constant energy molecular dynamics simulations using the ab initio intermolecular potential for the benzene...Ar interaction. The relative population of the energetically less favorable one-sided structure was found to higher that the population of the global minimum (two-sided structure). The preference of the energetically less stable structure was explained by the entropy effect. The thermodynamic functions (entropy, internal energy, and free energy) were calculated independently by integration of the canonical distribution function. 34 refs, 4 fig., 2 tab.
- OSTI ID:
- 232110
- Report Number(s):
- CONF-9406151-; ISSN 0020-7608; TRN: 96:002967-0003
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 57, Issue 4; Conference: 8. international congress of quantum chemistry, Prague (Czech Republic), 19-23 Jun 1994; Other Information: PBD: 15 Feb 1996
- Country of Publication:
- United States
- Language:
- English
Similar Records
Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components
Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH
Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄
Journal Article
·
Sat May 28 00:00:00 EDT 2016
· Journal of Chemical Physics
·
OSTI ID:232110
Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH
Journal Article
·
Wed Sep 20 00:00:00 EDT 2006
· Physical Chemistry Chemical Physics. PCCP, 8(40):4678-4684
·
OSTI ID:232110
+3 more
Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄
Journal Article
·
Thu Mar 09 00:00:00 EST 2006
· Journal of Physical Chemistry A, 110(9):3174-3178
·
OSTI ID:232110
+2 more