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Electron–Nuclear dynamics of molecular systems
Author(s) -
Diz Agustín,
Öhrn Yngve
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520805
Subject(s) - electron , physics , ab initio , born–oppenheimer approximation , atom (system on chip) , molecular dynamics , quantum mechanics , ion , coupling (piping) , atomic physics , statistical physics , molecule , mechanical engineering , computer science , engineering , embedded system
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 Schrödinger 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 END yne. Results from this ab‐initio theory are reported for ion–atom and ion–molecule collisions. © 1994 John Wiley & Sons, Inc.