Abstract
In this article a time-dependent molecular system is considered. The theoretical treatment is characterized by the fact that here, for the first time, the adiabatic framework is assumed to contain singular nonadiabatic coupling terms or, in other words, conical intersections. The aim is to derive under these conditions, from first principles and in a rigorous manner, the time-dependent nuclear Schroedinger equations to be solved. We arrived at two different versions: (1) the “ordinary” version, which is essentially similar to the one encountered within the time-independent scheme and demands the fulfillment of the spatial Curl condition (Baer, M. Chem. Phys. Lett. 1975, 35, 112), and (2) a novel version, which introduces the time−space configuration and consequently demands the fulfillment of a “four”-component Curl condition, reminiscent of the one in special relativity (R. Baer, M. Baer, D. K. Hoffman, and D. J. Kouri, to be published). Both versions lead to the same number of Schroedinger equations, b...
Published Version
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