Theoretica chimica acta

, Volume 69, Issue 4, pp 337–352 | Cite as

Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions

  • Yukio Yamaguchi
  • Michael J. Frisch
  • Timothy J. Lee
  • Henry F. SchaeferIII
  • J. Stephen Binkley
Radiation

Abstract

For more than a few molecular electronic states, the simplest qualitatively correct picture of the electronic structure is provided by the two-configuration self-consistent-field (TCSCF) method. Here, analytic methods are reported for the evaluation of TCSCF infrared intensities and polarizabilities. These new methods have been implemented and applied to the molecules CH2(1A1), CF2, CH 3 , NH3, HF and O3. Nine different basis sets, ranging from 3–21G to triple zeta plus double polarization (TZ + 2P), have been used. In several cases one finds qualitative differences between the analogous SCF and TCSCF predictions.

Key words

TCSCF-IR intensities Polarizabilities 

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Copyright information

© Springer-Verlag 1986

Authors and Affiliations

  • Yukio Yamaguchi
    • 1
  • Michael J. Frisch
    • 1
  • Timothy J. Lee
    • 1
  • Henry F. SchaeferIII
    • 1
  • J. Stephen Binkley
    • 2
  1. 1.Department of ChemistryUniversity of CaliforniaBerkeleyUSA
  2. 2.Sandia National LaboratoriesLivermoreUSA

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