Simulation of photoelect ron spectrum of CH ۳CH۲OO-

A theoretical metho d described by Islampou r and et.al. [J. Mol. Spectrosc. ۱۹۴, ۱۷۹ (۱۹۹۹)] is used to calculate multidimensional Fra nck-Condon factors th at arise in simulation of photoelectron spectra of peroxyl anions CH۳CH۲OO-. T he Franck- Condon coefficients ha ve been eva luated for the cases in which electronic transitions take place between displaced- distorted-rotated harmonic potential energ y surfaces. Different m ethods [۱- ۲] have bee n proposed to calculate multidime nsional Franck-Condon integrals. We choose a new clos ed form e xpression for the Fr anck-Cond on integrals for overlap betwe en arbitrary multidim ensional harmonic oscillators by employing the generati ng function s method [۳ ]. The cal culations lead to ded uction of the some g eneral rules whereby an arbitrary multidim ensional Fr anck-Condo n integral can be exp ressed as s ums of pr oducts of t he Hermite polynomials as followin g: (...)

کلیدواژه ها:

Photoele ctron spectrum ، Multidimensional F ranck-Cond on integral ، Methyl peroxyl radical ،