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Volumn 111, Issue 20, 1999, Pages 9361-9381

The computer simulation of proton transport in water

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Indexed keywords


EID: 0001213767     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480032     Document Type: Article
Times cited : (569)

References (114)
  • 66
    • 0347924514 scopus 로고    scopus 로고
    • R. Vuilleumier and D. Borgis, J. Phys. Chem. B 102, 4261 (1998); J. Chem. Phys. 111, 4251 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 4251
  • 76
    • 85034123121 scopus 로고    scopus 로고
    • note
    • The term diabatic is used throughout the paper in the sense that the atomic point charges of a given EVB state are not a function of the nuclear coordinates. Normally diabatic refers to the condition in which the nuclear derivative coupling elements 〈i\∂/∂Q\j〉 vanish.
  • 105
  • 106
    • 85034126213 scopus 로고    scopus 로고
    • note
    • The averaging symbolized by the brackets is different in the quantum and classical case. While in the classical regime a canonical phase-space average needs to be taken, in the quantum case the trace operation has to be followed by the Kubo transformation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.