The HOOH UV spectrum: Importance of the transition dipole moment and torsional motion from semiclassical calculations on an ab initio potential energy surface

Journal of Chemical Physics

Volumn 132, Issue 8, 2010, Pages

  Drozd, Greg T ^a   Melnichuk, Ann ^b   Donahue, Neil M ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b Quantum Theory Project   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; ABSORPTION CROSS SECTIONS; CLASSICAL APPROXIMATION; EQUATION OF MOTION COUPLED CLUSTERS; EXCITED-STATE DYNAMICS; FRANCK-CONDON; GROUND STATE WAVEFUNCTIONS; LABORATORY STUDIES; LONG WAVELENGTH; PARTICULATE MATTER; SEMICLASSICAL CALCULATION; TEMPERATURE DEPENDENCE; TORSIONAL MOTION; TRANSITION DIPOLE MOMENTS; UV SPECTRUM; WIGNER TRANSFORMS;

ELECTRIC DIPOLE MOMENTS; EXCITED STATES; MOLECULAR VIBRATIONS; OZONE; PHOTODISSOCIATION; POTENTIAL ENERGY; QUANTUM CHEMISTRY; ULTRAVIOLET SPECTROSCOPY; WAVE FUNCTIONS;

EQUATIONS OF MOTION;

EID: 77749327969     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3317438     Document Type: Article

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