Electron-Nuclear Dynamics of Molecular Systems
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 18, 1994
- Accession Number
- ADA279649
Entities
People
- Agustin Diz
- Yngve Öhrn
Organizations
- University of Florida