Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fields

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

The weakly avoided crossing of alkali halide systems with and without applied electric fields was investigated. The full valence SA-MRCI methods in the complete basis set (CBS) extrapolation limit was used for the study. It was observed that the extrapolation of the diabatic representation and subsequent transformation into the adiabatic representation reproduced potential energy and dipole surfaces that obeyed the qualitative convergence behavior with respect to basis. Comparative study of the properties derived from the extrapolated energy surfaces with those obtained from direct extrapolation from the basis set trends was also presented.

Original languageEnglish (US)
Pages (from-to)7939-7948
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number17
DOIs
StatePublished - May 1 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fields'. Together they form a unique fingerprint.

Cite this