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Volumn 100, Issue 25, 1996, Pages 10580-10594

Hybrid models for combined quantum mechanical and molecular mechanical approaches

Author keywords

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Indexed keywords


EID: 0345713551     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9536514     Document Type: Article
Times cited : (1138)

References (127)
  • 58
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    • Ph.D. Thesis, ETH Zürich
    • Welti, M. Ph.D. Thesis, ETH Zürich, 1987.
    • (1987)
    • Welti, M.1
  • 71
    • 33748500869 scopus 로고
    • Universität Wuppertal
    • Thiel, W.: Program MND091; Universität Wuppertal, 1991.
    • (1991) Program MND091
    • Thiel, W.1
  • 72
    • 5344225733 scopus 로고
    • Technical Utilization Corporation, Powell, OH 43065
    • Allinger, N. L.; Yuh, Y. H.; Lii, R.: Program MM3(89); Technical Utilization Corporation, Powell, OH 43065, 1989.
    • (1989) Program MM3(89)
    • Allinger, N.L.1    Yuh, Y.H.2    Lii, R.3
  • 91
    • 85033062847 scopus 로고    scopus 로고
    • note
    • The term "inductive effect" relies on empirical concepts frequently used in organic chemistry, but is generally not precisely defined. It describes some sort of intramolecular charge transfer and should thus never be mixed up with induction which has a physically exact definition and is synonymous with polarization.
  • 98
    • 85033048903 scopus 로고    scopus 로고
    • note
    • Test calculations for some of the examples have indeed indicated negligible differences between the results obtained with models A-C. See chapter 8.2 in ref 44.
  • 99
    • 85033068310 scopus 로고    scopus 로고
    • note
    • Parameters for open chains have also been used for four-membered rings whenever special ring parameters were not available in MM3(89).
  • 112
    • 85033040203 scopus 로고    scopus 로고
    • note
    • 115 but not for AM1.
  • 113
    • 85033063270 scopus 로고    scopus 로고
    • note
    • v(Li) = 1.2255 Å.
  • 114
    • 85033063939 scopus 로고
    • Ph.D. Thesis, Erlangen
    • Although the reaction in reality involves oligomeric forms of LiH, this does apparently not affect qualitative features of the reaction profile (Kaufmann, E. Ph.D. Thesis, Erlangen, 1989). Hence we may assume monomeric LiH in our calculations.
    • (1989)
    • Kaufmann, E.1
  • 115
    • 85033057619 scopus 로고    scopus 로고
    • note
    • 2O with respect to the CO axis (QM/MM calculations) are characterized by shallow potentials and sometimes refer to imaginary frequencies. Since we are not interested in these subtle effects, we use the term transition state for any stationary point whose reaction coordinate corresponds to a negative eigenvalue of the hessian.
  • 116
    • 0346768610 scopus 로고
    • Program MNDOC; Quantum Chemistry Program Exchange: Bloomington, Indiana, 1982
    • Thiel, W.: Program MNDOC; Quantum Chemistry Program Exchange: Bloomington, Indiana, 1982; QCPE Bull. 1982, 2, 63.
    • (1982) QCPE Bull. , vol.2 , pp. 63
    • Thiel, W.1
  • 120


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.