arXiv 1303.31512013-03quant-phmath-phmath.MP

The Potential Energy Surface in Molecular Quantum Mechanics

Brian Sutcliffe, R. Guy Woolley

备注：: 18 pages, Proceedings of QSCP-XVII, Turku, Finland 2012

英文摘要：

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 Schrödinger 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.

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