Real time quantum propagation on a Monte Carlo trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum.
In this work we apply the coupled coherent states technique of quantum molecular dynamics to simulation of the absorption spectrum of pyrazine. All 24 vibrational modes are taken into account. The nonadiabatic coupling obetween the S(1) and S(2) electronic states is treated by a mapping approach that adds two extra degrees of freedom to the effective vibronic Hamiltonian. The results are in a good agreement with experiment and with previous calculations by quantum multiconfigurational time dependent Hartree and semiclassical Herman-Kluk methods.
Shalashilin
Dmitrii V
DV
Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom.
Child
Mark S
MS