Accession Number:

ADA399548

Title:

Theoretical Simulations of Weakly Bound Clusters of Light Atoms and Small Molecules

Descriptive Note:

Final rept. 1 Apr 2000-31 Mar 2001

Corporate Author:

MARYLAND UNIV COLLEGE PARK DEPT OF CHEMISTRY AND BIOCHEMISTRY

Personal Author(s):

• Alexander, Millard H.

Report Date:

2002-02-15

Pagination or Media Count:

7.0

Abstract:

This instrumentation grant supported the purchases of two multiprocessor, high-speed UNIX workstations an HP J5600 and an IBM RS600044P. These computer system were and continue to be employed in the theoretical study of the interactions of boron and aluminum atoms with molecular hydrogen. Quantum chemical calculations of the relevant potential energy surfaces were carried out. With these potential energy surfaces, the energetics, structure, and nuclear dynamics of the weakly bound clusters was investigated, in particular with fully-quantum determination of the bound state energies and wavefunctions of the binary complex and with path-integral, quantum molecular dynamics simulations of more extended systems.

Descriptors:

• *SIMULATION
• *MOLECULES
• *ATOMS
• *HYDROGEN
• *ALUMINUM
• *BORON
• QUANTUM CHEMISTRY
• COMPUTERS
• CLUSTERING
• MULTIPROCESSORS
• POTENTIAL ENERGY
• WAVE FUNCTIONS
• ENERGETIC PROPERTIES
• QUANTUM STATISTICS
• MOLECULAR DYNAMICS

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE