A coupled cluster benchmark study of the electronic spectrum of the allyl radical

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8852-8857

  MacH, Taylor J ^a   King, Rollin A ^b   Crawford, T Daniel ^a  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b BETHEL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLYL RADICALS; BAND ORIGINS; BASIS SETS; BENCHMARK STUDY; COMPUTATIONAL EXPENSE; CORRELATION EFFECT; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; DIFFUSE FUNCTIONS; ELECTRONIC SPECTRUM; EXPERIMENTAL DATA; LINEAR CARBON; METHYLENE GROUPS; RYDBERG CHARACTER; SPIN CONTAMINATION; THEORETICAL PREDICTION; TRIPLE EXCITATION; VALENCE STATE;

CLUSTER ANALYSIS;

EXCITED STATES;

EID: 77955863412     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102292x     Document Type: Article

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