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Hybrid Slater–Gaussian-type 1s orbitals for the 1∑ ground state of H2 and He

✍ Scribed by Jean-Claude Leclerc

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

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✦ Synopsis

Abstract

Introduction of noninteger powers of r (or the elliptical coordinate ξ) in the definition of the 1__s__ AO is shown to give better approximate wave‐functions for the ground states of H~2~ and He than other functions of comparable complexity. This trend is examined for various definitions of hybrid Slater–Gaussian orbitals using a limited CI. The best optimized single‐term expansion energy is only 0.000160 a.u. above the “SCF limit” for H~2~ at R = 1.4 a.u. and 0.000382 a.u. for He at R = 1.3 a.u.

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