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# Accession Number:

## ADA279649

# Title:

## Electron-Nuclear Dynamics of Molecular Systems

# Descriptive Note:

# Corporate Author:

## FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT

# Report Date:

## 1994-04-18

# Pagination or Media Count:

##
16.0

# 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.

# Distribution Statement:

## APPROVED FOR PUBLIC RELEASE

#