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Volumn 110, Issue 21, 1999, Pages 10410-10422

Molecular coordinates for Instantaneous Normal Mode calculations. I. Coordinate dependence

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000199872     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479048     Document Type: Article
Times cited : (29)

References (46)
  • 22
    • 85034509332 scopus 로고    scopus 로고
    • note
    • 2; R. Stratt (personal communication).
  • 23
    • 85034489996 scopus 로고    scopus 로고
    • note
    • j to denote the mixed second derivative of the potential energy with respect to the modes i and j expressed in the relevant coordinate set. This is related, but not equal, to an element of the diagonalized Hessian. Conversion of the eigenvector back into the mode is accomplished by undoing the mass weighting used to construct the Hessian. See methods of Ref. 19.
  • 27
    • 85034495063 scopus 로고    scopus 로고
    • note
    • The first derivatives may be removed for many applications by shifting the coordinates. See Refs. 4 and 5.
  • 28
    • 85034512208 scopus 로고    scopus 로고
    • note
    • This approximation is also made in the usual normal mode calculation (Refs. 25 and 26).
  • 29
    • 85034490607 scopus 로고    scopus 로고
    • note
    • 2, the second derivative of the potential along each mode i. See Ref. 23 above.
  • 30
    • 85034503143 scopus 로고    scopus 로고
    • note
    • 2).
  • 31
    • 85034509705 scopus 로고    scopus 로고
    • note
    • 0 for the bent molecule is 120 degrees.
  • 37
    • 85034493267 scopus 로고    scopus 로고
    • note
    • 2 equals the eigenvalue λ.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.