What is the best DFT functional for vibronic calculations? A comparison of the calculated vibronic structure of the S 1-S 0 transition of phenylacetylene with cavity ringdown band intensities

Journal of Physical Chemistry A

Volumn 116, Issue 25, 2012, Pages 6750-6758

  Lopez, Gary V ^a   Chang, Chih Hsuan ^b   Johnson, Philip M ^a   Hall, Gregory E ^b   Sears, Trevor J ^a,b   Markiewicz, Beatrice ^c   Milan, Mariana ^c   Teslja, Alexey ^c  

^a STONY BROOK UNIVERSITY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

^c FAIRLEIGH DICKINSON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSIGNMENT OF; BAND INTENSITY; BAND ORIGINS; BASIS SETS; CAVITY RING-DOWN; DENSITY FUNCTIONAL THEORIES (DFT); ELECTRONIC TRANSITION; EQUILIBRIUM GEOMETRIES; EQUILIBRIUM TRANSITIONS; FRANCK-CONDON INTEGRALS; FUNCTIONALS; NORMAL MODES; PHENYLACETYLENES; RELATIVE INTENSITY; RESONANCE-ENHANCED MULTIPHOTON IONIZATION; ROTATIONAL TEMPERATURE; SECOND ORDERS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSITION MOMENTS; VIBRATIONAL BANDS; VIBRATIONAL HOT BAND; VIBRATIONAL TEMPERATURE; VIBRONIC COUPLING; VIBRONIC STRUCTURE;

ACETYLENE; CAMS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; PHOTOIONIZATION;

AROMATIC HYDROCARBONS;

EID: 84862873307     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302936h     Document Type: Article

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