TY - JOUR
T1 - Incorporation of quantum effects in generalized-transition-state theory
AU - Truhlar, Donald G.
AU - Isaacson, Alan D.
AU - Skodje, Rex T.
AU - Garrett, Bruce C.
PY - 1982/1/1
Y1 - 1982/1/1
N2 - This is a status report on practical aspects of the incorporation of quantum effects in generalized-transition-state theory. Attention is centered on methods for bound-mode quantization, including anharmonicity, and for estimating tunneling probabilities with account of the effects of reaction-path curvature. The emphasis is on methods that can be applied generally, and these methods are tested against accurate quantal results that are available for a few relatively simple cases. We present a selection of new calculations that illustrate important effects, and we also review some published results in the same context. The results presented here are for the reactions H + H2, D + D2, Mu + H2, Mu + D2, Cl + T2, Cl + HD, Cl + DH, I + H2, Cl + HCl, OH + H2, OH + HD, OH + DH, and for the bound species H2O and SO2.
AB - This is a status report on practical aspects of the incorporation of quantum effects in generalized-transition-state theory. Attention is centered on methods for bound-mode quantization, including anharmonicity, and for estimating tunneling probabilities with account of the effects of reaction-path curvature. The emphasis is on methods that can be applied generally, and these methods are tested against accurate quantal results that are available for a few relatively simple cases. We present a selection of new calculations that illustrate important effects, and we also review some published results in the same context. The results presented here are for the reactions H + H2, D + D2, Mu + H2, Mu + D2, Cl + T2, Cl + HD, Cl + DH, I + H2, Cl + HCl, OH + H2, OH + HD, OH + DH, and for the bound species H2O and SO2.
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U2 - 10.1021/j100209a021
DO - 10.1021/j100209a021
M3 - Article
AN - SCOPUS:33845555519
SN - 0022-3654
VL - 86
SP - 2252
EP - 2261
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
IS - 12
ER -