An algebraic formula to calculate the three-dimensional Franck-Condon factors including the Duschinsky effect

作者：Liang Jun^*; Liu Chengfeng; Wang Chunchun; Cui Zhifeng

来源：Molecular Physics, 2009, 107(23-24): 2601-2608.

DOI：10.1080/00268970903468289

• Franck-Condon integral
• contour integral
• Franck-Condon factors

Based on the contour integral expression of Hermite polynomials, a closed form for the Franck-Condon integrals between multidimensional harmonic oscillators has been presented under the Duschinsky mixing effects. Furthermore, an exact analytical expression for calculation of the three-dimensional six-mode Franck-Condon integral has been derived. In addition, a general explicit formula to calculate the three-dimensional Franck-Condon factors has also been given and applied to study the intensity distribution in the photoelectron spectrum of the H2CO ([image omitted] 2B1)-H2CO([image omitted] 1A1) transition of formaldehyde. The spectral simulations of vibrational structures based on the computed Franck-Condon factors are in excellent agreement with the observed spectrum.

• 出版日期2009
• 单位安徽师范大学