Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

11-1999

Journal or Book Title

Journal of Chemical Physics

Volume

111

Issue

19

First Page

8825

Last Page

8831

DOI

10.1063/1.480229

Abstract

Recurrence relations are derived for constructing rotation matrices between complex spherical harmonics directly as polynomials of the elements of the generating3×3 rotation matrix, bypassing the intermediary of any parameters such as Euler angles. The connection to the rotation matrices for real spherical harmonics is made explicit. The recurrence formulas furnish a simple, efficient, and numerically stable evaluation procedure for the real and complex representations of the rotation group. The advantages over the Wigner formulas are documented. The results are relevant for directing atomic orbitals as well as multipoles.

Comments

The following article appeared in Journal of Chemical Physics 111 (1999), 8825, and may be found at doi:10.1063/1.480229.

Rights

Copyright 1999 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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