Abstract
The problem of calculating approximate wave functions for an excited state, which is not the lowest of a symmetry species, has been investigated for the first excited σ-state of the HeH2+ ion. The results of calculations using explicitly orthogonalized variational trial functions are compared with results based on the linear combination of molecular Orbitals (LCMO) procedure, and with the exact values. Our values of the electronic energy and of the dipole moment are in good agreement with the exact values.
Original language | English |
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Pages (from-to) | 382-389 |
Number of pages | 8 |
Journal | Theoretica Chimica Acta |
Volume | 9 |
Issue number | 5 |
DOIs | |
State | Published - Jan 1968 |
Externally published | Yes |