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

The photolysis mechanisms of 1H-1,2,3-triazole and 1H-1,2,3-benzotriazole were elucidated by employing multiconfigurational methods (CASSCF and CASPT2). The potential energy curves and crossing points for the low-lying excited states were analyzed. In addition to the static electronic structure calc...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019-01, Vol.21 (46), p.25809-25819
Hauptverfasser:	Gil, Eduarda Sangiogo, Bruno Bercini de Araújo, Gonçalves, Paulo F B
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Benzotriazole Couplings Electron states Electronic structure Molecular dynamics Molecular structure Photolysis Potential energy Time Triazoles
Online-Zugang:	Volltext
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