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Volumn 111, Issue 41, 2007, Pages 10196-10204

Generalization of classical mechanics for nuclear motions on nonadiabatically coupled potential energy surfaces in chemical reactions

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; HAMILTONIANS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBLEM SOLVING;

EID: 36049001789     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp072233j     Document Type: Article
Times cited : (65)

References (85)
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    • For an update see: Wyatt, R. E.; Babyuk, D. Phys. Rev. E 2006, 73, 046701. See also the publication list of R. Wyatt in this volume.
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    • Prentice Hall:Englewood Cliffs, NJ
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  • 59
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    • t) in eq 15.
    • t) in eq 15.
  • 60
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    • It would be instructive to compare our Hamiltonian with the one employed in the classic work of Meyer and Miller,46 that is, H, 1/2ΣkPk2, Σ I,J|ΦI(R)〉HIJ el(R)〈ΦJR
    • J(R)|.
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    • It should be noted that these canonical equations of motion do not always give consistent results depending on the electronic wavefunctions we adopt. This is due to the replacement of P̂k with P k; the mixed treatment of quantum and classical quantities
    • k; the mixed treatment of quantum and classical quantities.
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    • l(R) have already appeared in the equations of nuclear motion in Appendix B of ref 46.
    • l(R) have already appeared in the equations of nuclear motion in Appendix B of ref 46.
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    • k in eq 28 to be diagonalize only along a path in the surface hopping method, which they termed a locally diabatic representation. See: Granucci, G.; Persico, M.; Toniolo, A. J. Chem. Phys. 2001, 114, 10608.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.