A Gaussian and Slater orbital study of fine structure in the X 3Σ− and A 3Π states of NH, OH+, PH, and SH+

Autor:	M. L. Sink, P. Palmiere
Rok vydání:	1976
Předmět:	Structure constants Chemistry Gaussian General Physics and Astronomy Basis function Effective nuclear charge Ion symbols.namesake Matrix (mathematics) symbols Molecule Physical and Theoretical Chemistry Atomic physics Wave function
Zdroj:	The Journal of Chemical Physics. 65:3641-3646
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.433550
Popis:	The fine structure constants λ and C0 for the X 3Σ− and A 3Π states of the NH, OH+, PH, and SH+ molecules have been calculated with double‐zeta Slater and Gaussian basis functions using single configuration wavefunctions. The spin–spin and spin–orbit matrix elements computed with the different basis functions are found to agree better than 5% in most cases. Effects of increased nuclear charge on the various fine structure parameters are compared between the neutral and positive ion, and between the first‐ and second‐row molecules.
Databáze:	OpenAIRE
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