Basis set effects on the intermolecular interaction of the CF4-CF4 system

Rubén D. Parra, X. C. Zeng

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

The intermolecular potential energy surface of the CF4-CF4 system is explored by means of ab initio molecular orbital calculations at the HF and MP2 level of theory. A number of progressively larger basis sets (up to 6- 311+G(3d)) are used in order to evaluate the basis set effect. The HF energy component of the total interaction energy is somewhat affected by the choice of the basis set. The second-order correlation correction E(2) to the interaction energy is greatly changed with the choice of the basis set. The nonbonding parameters of the Lennard-Jones and the Buckingham potential energy functions are fitted to the ab initio MP2/6-31+G(3d) interaction energies for nine different orientations and a total of 130 configurations. (C) 2000 Elsevier Science B.V.

Original languageEnglish (US)
Pages (from-to)213-220
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume503
Issue number3
DOIs
StatePublished - May 30 2000

Keywords

  • Ab initio calculations
  • Basis set effects
  • Carbon tetrafluoride
  • Intermolecular potential

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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