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Volumn 120, Issue 21, 2004, Pages 10317-10327

Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; DISPERSIONS; ELECTRIC FIELDS; GROUND STATE; HYDROGEN BONDS; NATURAL FREQUENCIES; NONLINEAR OPTICS; OPTICAL PROPERTIES; OPTIMIZATION; POLARIZATION; POLYACETYLENES; SYNTHESIS (CHEMICAL);

EID: 2942655281     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1729982     Document Type: Article
Times cited : (34)

References (58)
  • 4
    • 2942646205 scopus 로고    scopus 로고
    • note
    • For example, polyacetylene (PA), one of the most delocalizable segment, is perfectly symmetric.
  • 23
    • 2942663324 scopus 로고    scopus 로고
    • note
    • -5 a.u.
  • 37
    • 2942645965 scopus 로고    scopus 로고
    • note
    • L(N-2)].
  • 41
    • 2942663434 scopus 로고    scopus 로고
    • note
    • The usual convention for describing the computation method is used: method for evaluating β//scheme for optimizing the geometry.
  • 42
    • 2942663323 scopus 로고    scopus 로고
    • note
    • One can divide the EC correlation effects on the NLO properties into two components. On the one hand, we have the direct EC impact, i.e., the impact of EC on the property calculations. On the other hand, we have the indirect EC impact, originating in the modifcation of the optimal geometry.
  • 48
    • 2942697650 scopus 로고    scopus 로고
    • note
    • From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.