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Volumn 103, Issue 1, 1995, Pages 20-36

Ab initio study of styrene and β-methyl styrene in the ground and in the two lowest excited singlet states

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0002661824     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.469633     Document Type: Article
Times cited : (68)

References (51)
  • 13
    • 85045829247 scopus 로고
    • GAUSSIAN 92, Revision F2 (Gaussian, Inc., Pittsburgh, PA)
    • (1992)
    • Frisch, M.J.1
  • 31
    • 85045828645 scopus 로고    scopus 로고
    • Following the prevailing convention (Refs. 16 and 28), the normal modes of styrene and BMS are described under the assumption that both molecules belong to the [formula omitted] point group. This approximation is strictly correct for styrene in the [formula omitted] state, and nearly true for styrene in [formula omitted] and for BMS in both states, neglecting the fact that some methyl hydrogen atoms are out of the plane defined by the carbon skeleton. Consequently, the normal vibrational modes transform either as [formula omitted] (in-plane modes) or as [formula omitted] (out-of-plane ones). Ground state vibrational modes are designated by a double dash (″) and [formula omitted] levels by a single dash (′). The notation used for the vibrational modes is therefore as follows: For styrene, the 29 in-plane vibrations are numbered 1–29, in decreasing order of the frequency, and the 13 out-of-plane modes are numbered 30–42. This convention holds for the ground ([formula omitted]) state order. The [formula omitted] torsional mode, having the lowest frequency in [formula omitted] is thus the [formula omitted] mode. In BMS, the 34 in-plane vibrations are likewise numbered 1–34, and the 17 out-of-plane ones, are numbered 35–51, in decreasing order of the vibrational frequencies. The numbering sequence in each electronic state is according to the order found in the calculation (the only exception being the [formula omitted] and [formula omitted] order change, see the caption to Fig. 3);
  • 32
    • 85045828842 scopus 로고    scopus 로고
    • Since mode crossing and mixing takes place, the correlation diagrams (Figs. 3 and 7) should be consulted for the approximate nature of the excited state modes in terms of [formula omitted] modes
  • 49
    • 85045828743 scopus 로고    scopus 로고
    • The [formula omitted] mode of benzene in [formula omitted] and [formula omitted] and the distortive nature of the π electron system: theory and experiment, J. Am. Chem. Soc. (to be published)
    • Haas, Y.1    Zilberg, S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.