Validity of describing reaction coordinate of intramolecular charge transfer of 1,3-dinitrobenzene anion radical using constrained density functional theory

Chemical Physics Letters

Volumn 511, Issue 4-6, 2011, Pages 219-223

  Ogawa, Tomofumi ^a   Sumita, Masato ^c   Shimodo, Yasuyo ^b   Morihashi, Kenji ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b YASUDA WOMEN'S UNIVERSITY   (Japan)

^c NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

1 ,3-DINITROBENZENE; ANION RADICALS; CAS-SCF; COMPLETE ACTIVE SPACE; ENERGY PROFILE; INTRA-MOLECULAR CHARGE TRANSFER; INTRAMOLECULAR CHARGE TRANSFERS; REACTION COORDINATES; SINGLE-POINT CALCULATIONS;

CHARGE TRANSFER; ION EXCHANGE;

DENSITY FUNCTIONAL THEORY;

EID: 79960912512     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.06.064     Document Type: Article

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