Incorporation of quantum effects in generalized-transition-state theory
Тип публикации: Journal Article
Дата публикации: 1982-06-01
SJR: 1.641
CiteScore: —
Impact factor: —
ISSN: 00223654, 15415740
Physical and Theoretical Chemistry
General Engineering
Краткое описание
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. A selection of new calculations that illustrate important effects and some published results in the same context are presented in this report. The results presented here are for the reactions H + H/sub 2/, D + D/sub 2/, Mu + H/sub 2/, Mu + D/sub 2/, Cl + T/sub 2/, Cl + HD, Cl + DH, I + H/sub 2/, Cl + HCl, OH + H/sub 2/, OH + HD, OH + DH, and for the bound species H/sub 2/O and SO/sub 2/.
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247
Всего цитирований:
247
Цитирований c 2025:
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(3.64%)
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ГОСТ
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Truhlar D. G. et al. Incorporation of quantum effects in generalized-transition-state theory // The Journal of Physical Chemistry. 1982. Vol. 86. No. 12. pp. 2252-2261.
ГОСТ со всеми авторами (до 50)
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Truhlar D. G. Incorporation of quantum effects in generalized-transition-state theory // The Journal of Physical Chemistry. 1982. Vol. 86. No. 12. pp. 2252-2261.
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RIS
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TY - JOUR
DO - 10.1021/j100209a021
UR - https://doi.org/10.1021/j100209a021
TI - Incorporation of quantum effects in generalized-transition-state theory
T2 - The Journal of Physical Chemistry
AU - Truhlar, D. G.
PY - 1982
DA - 1982/06/01
PB - American Chemical Society (ACS)
SP - 2252-2261
IS - 12
VL - 86
SN - 0022-3654
SN - 1541-5740
ER -
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BibTex (до 50 авторов)
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@article{1982_Truhlar,
author = {D. G. Truhlar},
title = {Incorporation of quantum effects in generalized-transition-state theory},
journal = {The Journal of Physical Chemistry},
year = {1982},
volume = {86},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/j100209a021},
number = {12},
pages = {2252--2261},
doi = {10.1021/j100209a021}
}
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MLA
Скопировать
Truhlar, D. G., et al. “Incorporation of quantum effects in generalized-transition-state theory.” The Journal of Physical Chemistry, vol. 86, no. 12, Jun. 1982, pp. 2252-2261. https://doi.org/10.1021/j100209a021.
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