Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-1995

Journal or Book Title

Journal of Physical Chemistry

Volume

99

Issue

34

First Page

12764

Last Page

12772

DOI

10.1021/j100034a013

Abstract

The effective nuclear charges (Z.,ff), which are empirical parameters in an approximate spin-orbit Hamiltonian, are determined for main group elements in the second to fifth periods by using experimental results for the fine structure splittings (FSS) in II states of diatomic hydrides. All calculations use full valence multiconfiguration self-consistent field (MCSCF) wave functions with the effective core potential (ECP) basis sets proposed by Stevens et al., augmented by one set of polarization functions. These effective nuclear charges are tested by predicting the FSS in many diatomic molecules and are then applied to evaluate the relativistic potential energy curves of the methylene analogs AHz (A = C, Si, Ge, and Sn), as well as XHX and NaX (X = Br and 1).

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 12764, doi:10.1021/j100034a013. Copyright 1995 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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