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Adiabatic second-order energy derivatives in quantum mechanics

Published online by Cambridge University Press:  24 October 2008

W. Byers Brown  and
H. C. Longuet Higgins
W. Byers Brown
Affiliation:
Department of Chemistry, University of Manchester
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Abstract

The general equation for the adiabatic second-order derivative of the energy En of an eigenstate with respect to parameters λ and λ′ occurring in the Hamiltonian ℋ is

The applications of this equation to molecules (λ, λ′ = nuclear position coordinates) and to enclosed assemblies of interacting particles (λ = λ′ = volume) are discussed, and the classical analogue of the equation for a micro-canonical ensemble is derived.

Type
Research Article
Information
Mathematical Proceedings of the Cambridge Philosophical Society , Volume 54 , Issue 2 , April 1958 , pp. 251 - 257
Copyright
Copyright © Cambridge Philosophical Society 1958

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References

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