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Calculation of the hyperfine splitting constants for diatomic molecules using numerical wavefunctions

✍ Scribed by Kent W. Richman; Zhong-guo Shi; E.A. McCullough Jr.

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
675 KB
Volume
141
Category
Article
ISSN
0009-2614

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✦ Synopsis

Isotropic and anisotropic hypertlne splitting constants have been calculated for the *2 states of BeH, MgH, CN, and CP. All wavefunctions were calculated numerically using our partial-wave procedure. Spin polarization has been introduced with selected single excitations from the restricted Hartree-Fock (RHF) wavefunctions, followed by complete or partial orbital optimization. For comparison the results of spin-unrestricted Hartree-Fock (SUHF) calculations are presented. Comparison is also made with RHF results as well as with available confiptration interaction (CI) and experimental results.

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