Ab initio studies of excited electronic state S2 of pyrazine and Franck-Condon simulation of its absorption spectrum

Chemical Physics Letters

Volumn 476, Issue 1-3, 2009, Pages 19-24

  He, Rongxing ^a,b   Zhu, Chaoyuan ^a   Chin, Chih Hao ^c   Lin, Sheng Hsien ^a,c  

^a Department of Applied Chemistry   (Taiwan)

^b SOUTHWEST UNIVERSITY   (China)

^c INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; EXCITED STATES; GEOMETRY;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD METHODS; CONICAL INTERSECTION; EQUILIBRIUM GEOMETRIES; EXCITED ELECTRONIC STATE; FRANCK-CONDON APPROXIMATION; FRANCK-CONDON SIMULATIONS; HARMONIC OSCILLATOR APPROXIMATION; VIBRATIONAL NORMAL MODES;

ABSORPTION SPECTROSCOPY;

EID: 67649213975     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.05.043     Document Type: Article

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