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Theoretical approach to reactions of polyatomic molecules

✍ Scribed by L. Zülicke; A. Merkel

Book ID
104582850
Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
942 KB
Volume
38
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A scheme for systematic reduction of the theoretical treatment of elementary reactions involving polyatomic molecules is described; it consists of (1) limitation to the energetically relevant regions of the nuclear configuration space (the reaction path and its near environs) and (2) restriction to the dynamically relevant subspace of the nuclear configuration space (the active modes). Starting from a generalized reaction path Hamiltonian of Nauts and Chapuisat allowing for the use of arbitrary curvilinear coordinates and several large‐amplitude modes, the realization of the above‐sketched scheme is discussed. A compilation of recent work along these lines, mostly based on the simplified Miller‐Handy‐Adams reaction path Hamiltonian, is given with particular emphasis on applications of a statistical adiabatic model.

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✍ Yusuke Ootani; Tetsuya Taketsugu 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 525 KB

## Abstract An __ab initio__ molecular dynamics approach is combined with the semiclassical tunneling method of Makri and Miller, which is applied to estimations of tunneling splitting in the umbrella inversion of ammonia and the intramolecular hydrogen transfer in malonaldehyde. In the application