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• W2029120104 abstract "The content of an ab initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations approximating the time-dependent Schrodinger equation. These equations govern the time evolution of the relevant state vector parameters as molecular orbital coefficients, nuclear positions, and momenta. This approach does not impose the Born–Oppenheimer approximation, does not use potential energy surfaces, and takes into account electron–nuclear coupling. Basic conservation laws are fully obeyed. The simplest model of the theory employs a single determinantal state for the electrons and classical nuclei and is implemented in the computer code ENDyne. Results from this ab-initio theory are reported for ion–atom and ion–molecule collisions. © 1994 John Wiley & Sons, Inc." @default.
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• W2029120104 date "1994-02-12" @default.
• W2029120104 modified "2023-09-22" @default.
• W2029120104 title "Electron-Nuclear dynamics of molecular systems" @default.
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• W2029120104 doi "https://doi.org/10.1002/qua.560520805" @default.
• W2029120104 hasPublicationYear "1994" @default.
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