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- Title
Franck-Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia.
- Authors
Capobianco, Amedeo; Borrelli, Raffaele; Noce, Canio; Peluso, Andrea
- Abstract
An approach to the calculation of Franck-Condon factors in curvilinear coordinates is outlined. The approach is based on curvilinear normal coordinates, which allows for an easy extension of Duschinsky's transformation to the case of curvilinear coordinates, and on the power series expansion of the kinetic energy operator. Its usefulness in the case of molecules undergoing large displacements of their equilibrium nuclear configurations upon excitation is then demonstrated by an application to the vibrational structure of the photoelectron spectrum of ammonia, using an anharmonic potential only for the symmetric stretching and bending coordinates of the radical cation.
- Subjects
FRANCK-Condon principle; CURVILINEAR coordinates; PHOTOELECTRON spectroscopy; AMMONIA spectra; PHASE transitions; CHEMICAL kinetics; FORCE &; energy
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, Vol 131, Issue 3, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-012-1181-3