Accession Number:

ADA429238

Title:

Atomic Spectral Methods for Molecular Electronic Structure Calculations

Descriptive Note:

Corporate Author:

SAN DIEGO SUPERCOMPUTER CENTER CA

Report Date:

2004-06-30

Pagination or Media Count:

45.0

Abstract:

New theoretical methods are reported for ab initio calculations of the adiabatic Born-Oppenheimer electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. An outer product of complete seets of atomic eigenstates familiar from perturbation-theoretical treatments of long-range interactions is employed as a representational basis without prior enforcement of aggregate wave function antisymmetry. The nature and attributes of this atomic spectral-product basis are indicated, completeness proofs for representation of antisymmetric stated provided, convergence of Schrodinger eigenstates in the basis established, and strategies for computational implementation of the theory described.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE