THE APPLICATION OF SPIN-COUPLED THEORY TO THE FIRST 5 (4)SIGMA(+) STATES OF HEH - A GENERALIZED SLIDE-RULE APPROACH

Frederick R Manby, G DOGGETT, GD FLETCHER

Research output: Contribution to journalArticle (Academic Journal)

Abstract

The potential energy curves for the five lowest (4) Sigma(+) states of HeH are computed using single-configuration spin-coupled wavefunctions. The three occupied orbitals are expanded in slide-rule form, using a basis set of He(12s,6p) and H(11s,5p) uncontracted Cartesian GTO orbitals, and the energy obtained for each separately optimized quartet state is close to published MRD-CI values. The convergence characteristics of the energy minimization procedure are facilitated through the use of the invariance properties of the single-determinant wavefunction under transformations on the set of occupied orbitals.

Original languageEnglish
Pages (from-to)63-67
Number of pages5
JournalJournal of Molecular Structure: Theochem
Volume343
Publication statusPublished - 10 Nov 1995

Keywords

  • EXCITED-STATES

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