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0005538815
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12
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0000265936
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P. Moore, A. Tokmakoff, T. Keyes, and M. D. Fayer, J. Chem. Phys. 103, 3325 (1995).
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22
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85034509332
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note
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2; R. Stratt (personal communication).
-
-
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-
23
-
-
85034489996
-
-
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.
-
-
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-
24
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0005551233
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following paper
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R. L. Murry, J. T. Fourkas, W-X. Li, and T. Keyes, J. Chem. Phys. 110, 10423 (1999), following paper.
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25
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0004003691
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Dover, New York
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E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular vibrations (Dover, New York, 1955).
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Molecular Vibrations
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Wilson Jr., E.B.1
Decius, J.C.2
Cross, P.C.3
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27
-
-
85034495063
-
-
note
-
The first derivatives may be removed for many applications by shifting the coordinates. See Refs. 4 and 5.
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-
-
-
28
-
-
85034512208
-
-
note
-
This approximation is also made in the usual normal mode calculation (Refs. 25 and 26).
-
-
-
-
29
-
-
85034490607
-
-
note
-
2, the second derivative of the potential along each mode i. See Ref. 23 above.
-
-
-
-
30
-
-
85034503143
-
-
note
-
2).
-
-
-
-
31
-
-
85034509705
-
-
note
-
0 for the bent molecule is 120 degrees.
-
-
-
-
37
-
-
85034493267
-
-
note
-
2 equals the eigenvalue λ.
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-
-
-
38
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4243841464
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W.-X. Li, T. Keyes, R. L. Murry, and J. T. Fourkas, J. Chem. Phys. 109, 9096 (1998).
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Li, W.-X.1
Keyes, T.2
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Fourkas, J.T.4
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45
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0001489826
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B. J. Berne, M. E. Tuckerman, J. E. Straub, and A. L. R. Bug, J. Chem. Phys. 93, 5084 (1990).
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Berne, B.J.1
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Bug, A.L.R.4
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