Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

12-1992

Journal or Book Title

Journal of Physical Chemistry

Volume

92

Issue

26

First Page

10768

Last Page

10772

DOI

10.1021/j100205a033

Abstract

The effective nuclear charges, which are empirical parameters in the approximate spin-orbit Hamiltonian, are determined for the first- and second-row elements in the periodic table using the experimental results of the fine structure splittings in the doublet and triplet II states of AH molecules (A is an atom in the first or second row). All calculations are performed using the full optimized reaction space multiconfiguration self-consistent-field wave functions with the 6-3 lG(d,p) basis set. Using these effective nuclear charges, the fine structure splittings calculated for the doublet and triplet II states of many diatomic molecules are in excellent agreement with experimental results. These charges are also applied to evaluate spin-orbit coupling constants connecting singlet and triplet states in some diatomic molecules and H2C0.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 96 (1992): 10768, doi:10.1021/j100205a033. Copyright 1992 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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