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Natural orbital analysis of nonadiabatic H2+ wave functions

✍ Scribed by David M. Bishop; Lap M. Cheung

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
489 KB
Volume
15
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Previously determined nonadiabatic wave functions for H~2~^+^ (containing several hundred terms) are analyzed by using natural orbitals. This is the first time that the natural orbital concept has been applied to other than purely electronic wave functions. We find that the natural orbital expansion converges rapidly and that five or six terms are sufficient to reproduce the exact expectation values. Several plots are given of the orbitals so found and these allow a visualization of the somewhat abstract nonadiabatic wave function in a format more reminiscent of everyday quantum‐mechanical pictures.

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