Premium
New analytical expressions, symmetry relations and numerical solutions for the rotational overlap integrals
Author(s) -
Akdemir S. Ö.,
Eryilmaz S. D.,
Öztekin E.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23158
Subject(s) - simple (philosophy) , symmetry (geometry) , rotation (mathematics) , matrix (chemical analysis) , rotational symmetry , rotation matrix , mathematics , slater integrals , physics , quantum , mathematical physics , mathematical analysis , quantum mechanics , classical mechanics , computational chemistry , chemistry , geometry , philosophy , epistemology , chromatography
In this article, extremely simple analytical formulas are obtained for rotational overlap integrals which occur in integrals over two reduced rotation matrix elements. The analytical derivations are based on the properties of the Jacobi polynomials and beta functions. Numerical results and special values for rotational overlap integrals are obtained by using symmetry properties and recurrence relationships for reduced rotation matrix elements. The final results are of surprisingly simple structures and very useful for practical applications. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012