Literature DB >> 31032486

A diabatic electronic state system to describe the internal conversion of azulene.

Shiladitya Banerjee1, Dimitrios Skouteris1, Vincenzo Barone1.   

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.

Entities:  

Keywords:  azulene; diabatic states; internal conversion

Year:  2017        PMID： 31032486      PMCID： PMC6485616          DOI： 10.1007/978-3-319-62404-4_24

Source DB:  PubMed          Journal:  Comput Sci Appl


  7 in total

1.  Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

Authors:  Shiladitya Banerjee; Alberto Baiardi; Julien Bloino; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2016-01-08       Impact factor: 6.006

2.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1988-01-15

3.  Octachloroazulene.

Authors:  Yan Lou; Joanne Chang; Jeffrey Jorgensen; David M Lemal
Journal:  J Am Chem Soc       Date:  2002-12-25       Impact factor: 15.419

4.  S1-state internal conversion of isolated azulene derivatives.

Authors:  Yasushi Numata; Satoru Toyoshima; Katsuhiko Okuyama; Masafumi Yasunami; Isamu Suzuka
Journal:  J Phys Chem A       Date:  2009-09-03       Impact factor: 2.781

5.  Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities.

Authors:  Xiaolei Zhu; David R Yarkony
Journal:  J Chem Phys       Date:  2016-01-28       Impact factor: 3.488

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

Authors:  D Skouteris; V Barone
Journal:  Chem Phys Lett       Date:  2015-07-06       Impact factor: 2.328

7.  A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules.

Authors:  D Skouteris; V Barone
Journal:  J Chem Phys       Date:  2014-06-28       Impact factor: 3.488
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.