Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation
2002; Elsevier BV; Volume: 277; Issue: 1 Linguagem: Inglês
10.1016/s0301-0104(02)00281-1
ISSN1873-4421
AutoresBrian K. Kendrick, C. Alden Mead, Donald G. Truhlar,
Tópico(s)Advanced NMR Techniques and Applications
ResumoWe present a new analysis of the nonadiabatic coupling terms in the coupled equations for nuclear motion wave functions when the Born–Oppenheimer (BO) representation is used for the electronic wave function. The new analysis leads to a criterion for truncating the series and neglecting terms in the coupled equations of motion. We show that in general the nonremovable part of the coupling is of the same magnitude as the removable part, except near intersections of the adiabatic states.
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