Ab initio configuration interaction singles (CIS) study on polycyclic aromatic molecules (I): Correlation between calculated and observed excitation energies

Journal of Molecular Structure: THEOCHEM

Volumn 759, Issue 1-3, 2006, Pages 165-169

  Sotoyama, Wataru ^a,b   Sato, Hiroyuki ^a   Matsuura, Azuma ^a   Sawatari, Norio ^a  

^a FUJITSU LABORATORIES LTD   (Japan)

^b FUJIFILM CORPORATION   (Japan)

Author keywords

CIS; Excitation energy; Geometry optimization; Molecular orbital; PAHs

Indexed keywords

EID: 32644457988     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.08.045     Document Type: Article

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