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- W1977832854 abstract "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." @default.
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- W1977832854 date "2006-03-01" @default.
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- W1977832854 title "On non-adiabatic potential energy surfaces" @default.
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- W1977832854 doi "https://doi.org/10.1016/j.cplett.2006.01.004" @default.
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