4.6 Article

Transformation of complex spherical harmonics under rotations

Journal

JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
Volume 40, Issue 50, Pages 15071-15082

Publisher

IOP Publishing Ltd
DOI: 10.1088/1751-8113/40/50/011

Keywords

-

Ask authors/readers for more resources

The algorithm rotating the complex spherical harmonics is presented. The convenient and ready to use formulae for l=0, 1, 2, 3 are listed. Any rotation in R-3 space is determined by the rotation axis and the rotation angle. The complex spherical harmonics defined in the fixed coordinate system is expanded as a linear combination of the spherical harmonics defined in the rotated coordinate system having 2l+1 terms, which are given explicitly. The derived formulae could be applied in quantum molecular calculations. The algorithm is based on the Cartesian representation of the spherical harmonics. The possible application of the algorithm to the evaluation of molecular integrals between slater type orbitals (STO) is described.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available