期刊
CHEMICAL PHYSICS LETTERS
卷 420, 期 4-6, 页码 354-357出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2006.01.004
关键词
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The concept of a Born-Oppenheimer (BO) potential energy surface (PES) has been extended to non-adiabatic wavefunctions by Hunter and by Wilson. A Hunter non-adiabatic PES corresponding to an excited vibrational state has a set of spikes superimposed on a BO-like PES. It was believed that Wilson PESs were spike-free. We show that it is not the case and that the Wilson PES value at a given nuclear configuration is not the expectation value of a quantum observable but a quotient of such expectation values. Consequently, BO PESs have the quantum interpretation of quotients of approximate expectation values of observables. (c) 2006 Elsevier B.V. All rights reserved.
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