A diabatic system of two electronic potential energy surfaces as well as the coupling between them is presented. The system is to be used to study the dynamics of the S1 â S0 internal conversion of azulene and is based on single point calculations of the minima of the two surfaces and a dipole-quadrupole (DQ) diabatization. Based on this, a couple of harmonic diabatic surfaces together with a linear coupling surface have been devised. Some preliminary dynamics results are shown.
A diabatic electronic state system to describe the internal conversion of azulene
BANERJEE, Shiladitya;Skouteris, Dimitrios;Barone, Vincenzo
2017
Abstract
A diabatic system of two electronic potential energy surfaces as well as the coupling between them is presented. The system is to be used to study the dynamics of the S1 â S0 internal conversion of azulene and is based on single point calculations of the minima of the two surfaces and a dipole-quadrupole (DQ) diabatization. Based on this, a couple of harmonic diabatic surfaces together with a linear coupling surface have been devised. Some preliminary dynamics results are shown.File in questo prodotto:
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