Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

Journal of Chemical Physics

Volumn 139, Issue 23, 2013, Pages

  Götze, Jan P ^a   Karasulu, Bora ^a   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; MOLECULES;

CARTESIAN COORDINATE; ELECTRONIC SPECTRUM; EXCITED-STATE POTENTIAL SURFACES; HARMONIC APPROXIMATION; IMAGINARY FREQUENCY; INTERNAL COORDINATES; SPECTRAL QUALITY; TARGET MOLECULE;

EXCITED STATES;

1,3,5-HEXATRIENE; ETHYLENE; ETHYLENE DERIVATIVE; HEXATRIENE; POLYENE; RIBOFLAVIN DERIVATIVE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; LIGHT; QUANTUM THEORY; ULTRAVIOLET RADIATION;

COMPUTER SIMULATION; ETHYLENES; FLAVINS; LIGHT; POLYENES; QUANTUM THEORY; ULTRAVIOLET RAYS;

EID: 84904234515     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4844055     Document Type: Article

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