Calculation of static (Hyper)polarizabilities for π-conjugated donor/acceptor molecules and block copolymers by the elongation finite-field method

Journal of Physical Chemistry A

Volumn 108, Issue 40, 2004, Pages 8478-8484

  Ohnishi, S ^a   Gu, F L ^b   Naka, K ^c   Imamura, A ^d   Kirtman, B ^e   Aoki, Y ^a,b  

^a KYUSHU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c HIROSHIMA UNIVERSITY   (Japan)

^d HIROSHIMA KOKUSAI GAKUIN UNIVERSITY   (Japan)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL MOLECULAR ORBITALS (CMO); PERIODIC BOUNDARY CONDITIONS (PBC); POLYACETYLENE; POLYMER CHAINS;

BOUNDARY CONDITIONS; COPOLYMERIZATION; ELECTRIC FIELDS; ELECTROOPTICAL DEVICES; EXTRAPOLATION; MOLECULAR DYNAMICS; OLIGOMERS; SEMICONDUCTOR QUANTUM WELLS;

BLOCK COPOLYMERS;

EID: 6344270306     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047935c     Document Type: Article

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