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Volumn 347, Issue 1-3, 2008, Pages 65-77

Locating conical intersections relevant to photochemical reactions

Author keywords

Bicyclobutane; Butadiene; Conical intersections; Cyclobutene; Longuet Higgins loop

Indexed keywords


EID: 43049152923     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.10.022     Document Type: Article
Times cited : (23)

References (59)
  • 6
    • 43049177616 scopus 로고    scopus 로고
    • Faraday Discussion 127: Nonadiabatic effects in chemical dynamics, 2004.
    • Faraday Discussion 127: Nonadiabatic effects in chemical dynamics, 2004.
  • 17
    • 43049160559 scopus 로고    scopus 로고
    • note
    • However, a minimum on the ground state PES can also correspond to the superposition of two anchors, as in the case of benzene whose VB wavefunction is a linear combination of two Kekule structures. In this case the anchors (e.g. the Kekule VB wavefunctions) do not necessarily correspond to a critical point on the PES.
  • 18
    • 43049181192 scopus 로고    scopus 로고
    • note
    • Two minima may be connected by two different elementary reactions. The wave functions of the corresponding transition states are formed by the in-phase or out-of-phase linear combinations of the wave functions of the two minima.
  • 45
    • 43049160558 scopus 로고    scopus 로고
    • note
    • In cases where the s-skeleton of one anchors is not conserved in the other anchors, the definition of a common Z-matrix for all anchors can still be done, but requires the use of bond lengths and bond angles between atoms that are not connected by formal chemical bonds in some of the structures.
  • 53
    • 43049163691 scopus 로고    scopus 로고
    • A.A. Granovsky, PC GAMESS version 7.0, .
    • A.A. Granovsky, PC GAMESS version 7.0, .
  • 55
    • 43049155838 scopus 로고    scopus 로고
    • note
    • 2 as the optimized function.
  • 58
    • 43049179255 scopus 로고    scopus 로고
    • Algorithm 611, collected algorithms from ACM, ACM-Trans. Math. Software 9, 1983, p. 503.
    • Algorithm 611, collected algorithms from ACM, ACM-Trans. Math. Software 9, 1983, p. 503.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.