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Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms

Ruslan Mikhailovich Minyaev 1
Ruslan Mikhailovich Minyaev
1 Institute of Physical and Organic Chemistry at Rostov State University
10.1070/RC1994v063n11ABEH000124
Published 30 November 1993
Communication , Volume 63, Issue 11, 883-903
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Minyaev R. M. Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms // Russian Chemical Reviews. 1994. Vol. 63. No. 11. pp. 883-903.
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Minyaev R. M. Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms // Russian Chemical Reviews. 1994. Vol. 63. No. 11. pp. 883-903.
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TY - JOUR
DO - 10.1070/RC1994v063n11ABEH000124
UR - https://rcr.colab.ws/publications/10.1070/RC1994v063n11ABEH000124
TI - Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms
T2 - Russian Chemical Reviews
AU - Minyaev, Ruslan Mikhailovich
PY - 1994
DA - 1993/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 883-903
IS - 11
VL - 63
ER -
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@article{1994_Minyaev,
author = {Ruslan Mikhailovich Minyaev},
title = {Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms},
journal = {Russian Chemical Reviews},
year = {1994},
volume = {63},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC1994v063n11ABEH000124},
number = {11},
pages = {883--903},
doi = {10.1070/RC1994v063n11ABEH000124}
}
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Minyaev, Ruslan Mikhailovich. “Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms.” Russian Chemical Reviews, vol. 63, no. 11, Nov. 1994, pp. 883-903. https://rcr.colab.ws/publications/10.1070/RC1994v063n11ABEH000124.
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Abstract

We show that the path of a chemical reaction of the potential energy surface of a chemical system can only be a gradient line between two critical points. Existing rules of symmetry conservation along the reaction path are analysed to establish their consistence with published experimental data and with ab initio calculations. In some systems the possible existence of reaction paths consisting of several gradients lines (both equivalent and nonequivalent) has been demonstrated. The relationship between the reaction mechanisms and the corresponding paths on the potential energy surface is discussed. The bibliography includes 238 references.

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