Exact analytical expressions and numerical analysis of two-center Franck-Condon factors and matrix elements over displaced harmonic oscillator wave functions

Guseinov, I.; Mamedov, B.; Ekenoglu, A.

doi:10.1016/j.cpc.2006.04.002

Exact analytical expressions and numerical analysis of two-center Franck-Condon factors and matrix elements over displaced harmonic oscillator wave functions

Atıf İçin Kopyala

Guseinov I. I., Mamedov B. A., Ekenoglu A. S.

COMPUTER PHYSICS COMMUNICATIONS, cilt.175, sa.3, ss.226-231, 2006 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 175 Sayı: 3
Basım Tarihi: 2006
Doi Numarası: 10.1016/j.cpc.2006.04.002
Dergi Adı: COMPUTER PHYSICS COMMUNICATIONS
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.226-231
Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır

Özet

A detailed study is undertaken, using various techniques, in deriving analytical formula of Franck-Condon overlap integrals and matrix elements of various functions of power (x(l)), exponential (exp(-2cx)) and Gaussian (exp(-cx(2))) over displaced harmonic oscillator wave functions with arbitrary frequencies. The results suggested by previous experience with various algorithms are presented in mathematically compact form and consist of generalization. The relationships obtained are valid for the arbitrary values of parameters and the computation results are in good agreement with the literature. The numerical results illustrate clearly a further reduction in calculation times.