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 → 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
2017-01-01

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 → 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.
17th International Conference on Computational Science and Its Applications, ICCSA 2017
ita
2017
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Springer Verlag
9783319624037
Azulene; Diabatic states; Internal conversion; Theoretical Computer Science; Computer Science (all)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/70124
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