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Volumn 104, Issue 49, 2000, Pages 11628-11635

Electrostatically Driven Geometry Changes Accompanying Charge Separation in Supposedly Rigid Bichromophoric Systems

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001694466     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002451b     Document Type: Article
Times cited : (18)

References (48)
  • 26
    • 85037499660 scopus 로고    scopus 로고
    • note
    • The CIS method, namely configuration interaction involving only singly excited determinants, provides little electron correlation and this is largely of the nondynamic type. Thus CIS provides a correct zero-order description of the excited-state wave function and, in this respect, it is superior to the single determinental UHF method.
  • 27
    • 85037515791 scopus 로고    scopus 로고
    • note
    • Wherever possible calculations were carried out on singlet, rather than triplet, CS states because this was computationally less expensive. In fact, we found that the geometries obtained for the UHF triplet and singlet CS states of 2b were very similar thereby justifying our methodology.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.