The Potential Energy Surface in Molecular Quantum Mechanics

被引：6

作者：

Sutcliffe, Brian ^{[1
]}

GuyWoolley, R. ^{[1
]}

机构：

[1] Univ Libre Bruxelles, Serv Chim Quant & Photophys, B-1050 Brussels, Belgium

来源：

ADVANCES IN QUANTUM METHODS AND APPLICATIONS IN CHEMISTRY, PHYSICS, AND BIOLOGY | 2013年 / 27卷

关键词：

TRANSITION-STATE THEORY; PHYSICOCHEMICAL SYSTEMS; POLYATOMIC-MOLECULES; ATOMS; LIMIT; TRANSFORMATION; HYPOTHESIS; SPECTRA; SPEEDS; MOTION;

D O I：

10.1007/978-3-319-01529-3_1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by means of clamped-nuclei electronic structure calculations based upon the Schrodinger Coulomb Hamiltonian. This article is devoted to a discussion of the origin of the idea, its development in the context of the Old Quantum Theory, and its present status in the quantum mechanics of molecules. It is argued that its present status must be regarded as uncertain.

引用

页码：3 / 40

页数：38