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The use of single exponential orbitals in one-center molecular orbital calculations

✍ Scribed by L. L. Combs; Carl P. Miller

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
343 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Single‐exponential Slater type orbitals of the form ψ~1~ = (1 + L~1~(r, ΞΈ) + L~2~(r, ΞΈ) +…︁+ L~n~(r, ΞΈ)) exp (βˆ’ Ξ±__r__) are examined for their potential use as one‐center molecular orbitals. These are then to be used as molecular fragments in a LCMO study. The system examined is HeH^+ +^ with calculated energies and dipole moments being compared to the exact values. These functions behave best in the region of chemical interest (the bonding region) and thus demonstrate a possible usefulness in LCMO calculations and in the field of one‐electron diatomics.

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