1994•Russian Chemical ReviewsOpen access

Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms

Ruslan Mikhailovich Minyaev

Open full text 84 citations

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.

About this research paper

What this paper is about

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.

Why it matters

OpenAlex reports 84 citations for this work. Citation counts describe recorded attention and do not establish research quality.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available 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.

Key concepts: Chemistry, Potential energy surface, Path (computing), Potential energy, Chemical reaction, Line (geometry), Ab initio, Energy (signal processing)

Related papers

Back to paper searchBrowse research topicsOriginal source
Gradient lines on multidimensional potential energy surfaces and chemical reaction mechanisms — Research Paper | ScholarLens