Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1-2003

Journal or Book Title

Journal of Chemical Physics

Volume

118

Issue

1

First Page

40

Last Page

45

DOI

10.1063/1.1525810

Abstract

Analytic calculation of the hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory is developed based on the Lagrange multiplier formalism. Calculation of Lagrange multipliers is not required if the corresponding constraining conditions do not depend explicitly on the magnetic moments of the nuclei. Except for the explicit form of the one-electron perturbation operator, the derivation presented in this work is also applicable to other molecular properties for which the basis functions do not depend on the differentiation variable, and for which the dependence of the Hamiltonian is through a one-electron operator only.

Comments

The following article appeared in Journal of Chemical Physics 118 (2003): 40, and may be found at doi:10.1063/1.1525810.

Rights

Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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