A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The XÌ2B1 â XÌ1A1 Photoelectron Spectrum of Difluoromethane.
J Chem Theory Comput
; 13(11): 5515-5527, 2017 Nov 14.
Article
en En
| MEDLINE
| ID: mdl-28937760
ABSTRACT
Due to a low-lying fragmentation channel, the XÌ2B1 â XÌ1A1 photoelectron spectrum of difluoromethane is dominated by strong anharmonicity effects. We have used a time-independent eigenstate-free Raman wave function approach (RWF) to calculate the entire spectrum. Vibronic transitions with the most significant Franck-Condon factors were determined by employing our recently developed residual-based algorithm for the calculation of eigenpairs (RACE). An analysis of the factors controlling the accuracy of the predicted band shape is provided. The calculated spectrum is in very close agreement with experimental results.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Chem Theory Comput
Año:
2017
Tipo del documento:
Article
País de afiliación:
Alemania