Publication
The Journal of Chemical Physics
Paper

Analytical self-consistent field functions. III. Isoelectronic series with 19 to 30 electrons

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Abstract

The ground-state Hartree-Fock wavefunctions are reported for the K, Ca, Se, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn atoms. The basis sets have fully optimized orbital exponents, and each function satisfies accurately the virial theorem. The basis set consists of 11 exponential functions of s symmetry, 6 exponential functions of d symmetry. With basis sets of the same size, the positive ions isoelectronic series have been computed up to Z=30. For the positive ions only the essential features of the computation are reported.

Date

02 Jul 2004

Publication

The Journal of Chemical Physics

Authors

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