Ab initio and analytic intermolecular potentials for Ar-CF 4

Grigoriy Vayner, Yuri Alexeev, Jiangping Wang, Theresa L. Windus, William L. Hase

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

Ab initio calculations at the CCSD(T) level of theory were performed to characterize the Ar + CF 4 intermolecular potential. Potential energy curves were calculated with the aug-cc-pVTZ basis set, and with and without a correction for basis set superposition error (BSSE). Additional calculations were performed with other correlation consistent basis sets to extrapolate the Ar-CF 4 potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF 4 potential. Calculations with the aug-cc-pVTZ basis set, and with a BSSE correction, appear to give a good representation of the BSSE corrected potential at the CBS limit. 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 model analytic potential energy functions were determined for Ar + CF 4. One is a fit to the aug-cc-pVTZ calculations with a BSSE correction. The second was derived by fitting an average BSSE corrected potential, which is an average of the CCSD(T)/aug-cc-pVTZ potentials with and without a BSSE correction. These analytic functions are written as a sum of two-body potentials and excellent fits to the ab initio potentials are obtained by representing each two-body interaction as a Buckingham potential.

Original languageEnglish
Pages (from-to)3174-3178
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number9
DOIs
StatePublished - Mar 9 2006

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