Molecular spinors suitable for four-component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory

Hiroko Moriyama, Hiroshi Tatewaki, Yoshihiro Watanabe, Haruyuki Nakano

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Multiconfigurational second-order quasidegenerate perturbation theory (MCQDPT) calculations were performed for the LaF+ molecule, with one LaF2+ and four LaF+ Dirac-Fock-Roothaan (DFR) spinor sets. The best spinor set was that of LaF2+, which gave the lowest total energies and also the best excitation energies for any state considered. The MCQDPT calculations with the cation and neutral molecular spinors were also performed for LaF. The MCQDPT with the cation spinors gave the lowest total energies for all states under consideration, and the calculated excitation energies compared best with experiment. We prefer the LaF+ spinor set to those of LaF. These calculations indicate that the DFR spinor set for the (n-1) electron system is adequate for treating the molecular electronic system having n electrons.

Original languageEnglish
Pages (from-to)1898-1904
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number9
DOIs
Publication statusPublished - Jul 10 2009

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Molecular spinors suitable for four-component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory'. Together they form a unique fingerprint.

Cite this