CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1H-1,2,3-triazole photolysis-Reference-Cited by-同舟云学术

CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1H-1,2,3-triazole photolysis

Published:2019 Issue:46 Volume:21 Page:25809-25819
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gil Eduarda Sangiogo¹²³⁴^ORCID,de Araújo Bruno Bercini¹²³⁴^ORCID,Gonçalves Paulo F. B.¹²³⁴^ORCID

Affiliation:

1. Grupo de Química Teórica

2. Universidade Federal do Rio Grande do Sul – Instituto de Química

3. Porto Alegre

4. Brazil

Abstract

The photolysis mechanisms of 1H-1,2,3-triazole and 1H-1,2,3-benzotriazole were elucidated by employing multiconfigurational methods (CASSCF and CASPT2) and non-adiabatic molecular dynamics.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04313F

Reference50 articles.

1. Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

2. Photolysis of Atmospheric Ozone in the Ultraviolet Region

3. A CASSCF Study on Photodissociation of Acrolein in the Gas Phase

4. Controlling Electronic Product Branching at Conical Intersections in the UV Photolysis of para-Substituted Thiophenols

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