Issue 21, 2005

Molecular structure calculations without clamping the nuclei

Abstract

A number of recent papers have considered ways in which molecular structure may be calculated when both the electrons and the nuclei are treated from the outset as quantum particles. This is in contrast to the conventional approach in which the nuclei initially have their positions fixed and so merely provide a potential for electronic motion. The usual approach is generally assumed to be justified by the 1927 work of Born and Oppenheimer. In this paper we discuss what precisely might be anticipated in the way of molecular structure from a mathematical consideration of the spectral properties of the full Coulomb Hamiltonian, to what extent the very idea of molecular structure might be dependent upon treating the nuclei simply as providing a potential and the extent to which the work of Born and Oppenheimer can be used to support this position.

Graphical abstract: Molecular structure calculations without clamping the nuclei

Article information

Article type
Invited Article
Submitted
08 Jul 2005
Accepted
02 Aug 2005
First published
23 Aug 2005

Phys. Chem. Chem. Phys., 2005,7, 3664-3676

Molecular structure calculations without clamping the nuclei

B. T. Sutcliffe and R. G. Woolley, Phys. Chem. Chem. Phys., 2005, 7, 3664 DOI: 10.1039/B509723C

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