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Title: Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

Abstract

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation of the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
881931
Report Number(s):
PNNL-SA-45859
3566; KP1303000; TRN: US200613%%121
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry A, 110(9):3174-3178; Journal Volume: 110; Journal Issue: 9
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANALYTIC FUNCTIONS; BUCKINGHAM POTENTIAL; POTENTIAL ENERGY; ARGON; CARBON FLUORIDES; COMPUTER CALCULATIONS; Environmental Molecular Sciences Laboratory

Citation Formats

Vayner, Grigoriy, Alexeev, Yuri, Wang, Jiangping, Windus, Theresa L, and Hase, William L. Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄. United States: N. p., 2006. Web.
Vayner, Grigoriy, Alexeev, Yuri, Wang, Jiangping, Windus, Theresa L, & Hase, William L. Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄. United States.
Vayner, Grigoriy, Alexeev, Yuri, Wang, Jiangping, Windus, Theresa L, and Hase, William L. Thu . "Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄". United States.
@article{osti_881931,
title = {Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄},
author = {Vayner, Grigoriy and Alexeev, Yuri and Wang, Jiangping and Windus, Theresa L and Hase, William L},
abstractNote = {Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation of the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.},
doi = {},
journal = {Journal of Physical Chemistry A, 110(9):3174-3178},
number = 9,
volume = 110,
place = {United States},
year = {Thu Mar 09 00:00:00 EST 2006},
month = {Thu Mar 09 00:00:00 EST 2006}
}