Transformation of complex spherical harmonics under rotations

被引:9
作者
Romanowski, Zbigniew [1 ]
Krukowski, Stanislaw [1 ,2 ]
机构
[1] Interdisciplinary Ctr Mat Modelling, PL-02106 Warsaw, Poland
[2] Polish Acad Sci, Inst High Pressure Phys, PL-01142 Warsaw, Poland
关键词
D O I
10.1088/1751-8113/40/50/011
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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.
引用
收藏
页码:15071 / 15082
页数:12
相关论文
共 25 条
[1]  
Abramowitz M., 1972, HDB MATH FUNCTIONS F
[2]  
Atkins P. W., 1999, INORGANIC CHEM
[3]   Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion [J].
Choi, CH ;
Ivanic, J ;
Gordon, MS ;
Ruedenberg, K .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (19) :8825-8831
[4]   ROTATION OF REAL SPHERICAL-HARMONICS [J].
COLLADO, JRA ;
RICO, JF ;
LOPEZ, R ;
PANIAGUA, M ;
RAMIREZ, G .
COMPUTER PHYSICS COMMUNICATIONS, 1989, 52 (03) :323-331
[5]  
Condon E.U., 1970, THEORY ATOMIC SPECTR
[6]  
Cramer C. J., 2004, ESSENTIALS COMPUTATI
[7]  
EDMONDS ME, 1974, ANGULAR MOMENTUM QUA
[8]   3-DIMENSIONAL CONVOLUTION OF REDUCED BESSEL FUNCTIONS AND OTHER FUNCTIONS OF PHYSICAL INTEREST [J].
FILTER, E ;
STEINBORN, EO .
JOURNAL OF MATHEMATICAL PHYSICS, 1978, 19 (01) :79-84
[9]  
Foley J.D., 1993, Introduction to Computer Graphics
[10]   EFFICIENT EVALUATION OF INFINITE-SERIES REPRESENTATIONS FOR OVERLAP, 2-CENTER NUCLEAR ATTRACTION, AND COULOMB INTEGRALS USING NONLINEAR CONVERGENCE ACCELERATORS [J].
GROTENDORST, J ;
WENIGER, EJ ;
STEINBORN, EO .
PHYSICAL REVIEW A, 1986, 33 (06) :3706-3726