摘要: The content of an ab initio time-dependent theory quantum molecular dynamics electrons and atomic nuclei is presented. Employing the variational principle a family approximate state vectors yields set dynamical equations approximating Schrodinger equation. These govern time evolution relevant vector parameters as orbital coefficients, nuclear positions, momenta. This approach does not impose Born–Oppenheimer approximation, use potential energy surfaces, takes into account electron–nuclear coupling. Basic conservation laws are fully obeyed. simplest model employs single determinantal for classical implemented in computer code ENDyne. Results from this ab-initio reported ion–atom ion–molecule collisions. © 1994 John Wiley & Sons, Inc.
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