【摘 要】
：
We propose a method for calculating the non-radiative decay rates for polyatomic molecules in-cluding anharmonic ef-fects of the potential en-ergy surface(PES)in the Franck-Condon re-gion.The method com-bines the n-mode repre-sentation method to construct
【机 构】
：
MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering,Department of Chemistry,Tsin
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We propose a method for calculating the non-radiative decay rates for polyatomic molecules in-cluding anharmonic ef-fects of the potential en-ergy surface(PES)in the Franck-Condon re-gion.The method com-bines the n-mode repre-sentation method to construct the ab initio PES and the nearly exact time-dependent den-sity matrix renormalization group method(TD-DMRG)to simulate quantum dynamics.In addition,in the framework of TD-DMRG,we further develop an algorithm to calculate the final-state-resolved rate coefficient which is very useful to analyze the contribution from each vibrational mode to the transition process.We use this method to study the internal conver-sion(IC)process of azulene after taking into account the anharmonicity of the ground state PES.The results show that even for this semi-rigid molecule,the intramode anharmonicity enhances the IC rate significantly,and after considering the two-mode coupling effect,the rate increases even further.The reason is that the anharmonicity enables the C-H vibra-tions to receive electronic energy while C-H vibrations do not contribute on the harmonic PES as the Huang-Rhys factor is close to 0.
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