New analytical expressions, symmetry relations and numerical solutions for the rotational overlap integrals
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Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Açıklama
Anahtar Kelimeler
rotational overlap integrals, reduced rotation matrix elements, Jacobi polynomials
Kaynak
International Journal of Quantum Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
112
Sayı
6
