How to study the photochemical (hv) reactions using Gaussian software ?

mekelleche

Hi,
As we know the photochemical reactions type goes through radical intermediate, how we can study that kind of reactions?

zsu007

The key words "photochemical reactions DFT Gaussian" search results:  https://pan.baidu.com/s/11iTs4pxJYa7MJCjNksriJA code: vcx3

wzkchem5

If the reaction only involves one potential energy surface, then it is completely analogous to the ground state case. It's only that you should add the TD keyword to the keyword line to request for excited state calculations.
If the reaction can potentially involve more than one potential energy surfaces, however, the situation will be much more trickier. In that case you can seldom study the reaction with only Gaussian, but you'll need additional software for Franck-Condon IC/ISC calculations or nonadiabatic dynamics etc., which is a much more complicated matter.