Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program

作者：Skouteris D^*; Barone V

来源：Chemical Physics Letters, 2015, 636: 15-21.

DOI：10.1016/j.cplett.2015.06.065

We report the main features of a new implementation of the Gaussian multi-configuration time-dependent Hartree (G-MCTDH) model. The code allows effective computations of time-dependent phenomena, including calculation of vibronic spectra (in one or more electronic states), relative state populations etc., with the possibility of a multilayer formulation. We have validated the code on the diabatic surfaces recently published by Truhlar and coworkers to study the nonadiabatic photodynamics of phenol. Using an Ehrenfest-like, single-nuclear-configuration (but in a fully quantum formalism) model we calculate the optical spectrum and relative state populations of the system as a function of time.

• 出版日期2015-9-1