Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule

Chuan Lu Yang, Xin Zhang, Ke Li Han

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

The equilibrium properties and potential energy curves of the ground electronic state of CaF have been calculated using the Brueckner Doubles calculation with a triples contribution added [BD(T)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (B3LYP) method, with 6-311+G*, 6-311+G(2df,2pd) and 6-311+G(3df,3pd) basis sets. All the computational PECs are fitted to analytical potential energy functions using Murrell-Sorbie, Huxley and Tang-Toennies potentials. Based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data.

Original languageEnglish (US)
Pages (from-to)183-188
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume678
Issue number1-3
DOIs
StatePublished - Jun 2004

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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