Accession Number:

ADA279649

Title:

Electron-Nuclear Dynamics of Molecular Systems

Descriptive Note:

Corporate Author:

FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT

Personal Author(s):

• Diz, Agustin
• Ohrn, Yngve

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.

Descriptors:

• *DYNAMICS
• *ELECTRONS
• *MOLECULAR STRUCTURE
• *NUCLEAR PROPERTIES
• IONS
• MOLECULES
• ATOMS
• POTENTIAL ENERGY
• MOMENTUM
• NUCLEI
• MOLECULAR ORBITALS
• NUCLEAR PHYSICS
• COUPLINGS
• VARIATIONAL PRINCIPLES
• COLLISIONS
• SCHRODINGER EQUATION
• VECTOR ANALYSIS
• COEFFICIENTS
• SURFACES
• QUANTUM THEORY
• TIME DEPENDENCE

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy
• Nuclear Physics and Elementary Particle Physics
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE