Accession Number : ADA310263

Title :   Theoretical Studies of Weak Interactions of Light Atoms.

Descriptive Note : Final rept. 1 Jan 95-31 Dec 95,

Corporate Author : MARYLAND UNIV COLLEGE PARK DEPT OF CHEMISTRY AND BIOCHEMISTRY

Personal Author(s) : Alexander, Millard H.

PDF Url : ADA310263

Report Date : APR 1996

Pagination or Media Count : 7

Abstract : Four new workstations were acquired, and five existing workstations were upgraded to use in continuing investigations of weak interactions between atomic boron and various atomic and molecular partners (Ar, H2, N2). The theoretical techniques used involved (i) the ab initio determination of potential energy surfaces, (ii) the quantum determination of bend-stretch levels of weakly bound complexes, and (iii) the simulation, using genetic algorithm and diffusion Monte-Carlo techniques, of the structure of larger clusters. The acquisition of the new workstations has made possible new calculations, at a level of complexity and sophistication not hitherto possible. These calculations have allowed the interpretation of ongoing, related experimental work at the The Johns Hopkins University.

Descriptors :   *INTERACTIONS, *QUANTUM THEORY, *ATOMS, *CLUSTERING, *BORON, ALGORITHMS, SIMULATION, COMPLEX COMPOUNDS, COMPUTATIONS, MONTE CARLO METHOD, NITROGEN, HYDROGEN, SURFACES, DIFFUSION, POTENTIAL ENERGY, ARGON, LOW STRENGTH, MOLECULAR PROPERTIES, GENETICS.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE