Accession Number:
ADA429238
Title:
Atomic Spectral Methods for Molecular Electronic Structure Calculations
Descriptive Note:
Corporate Author:
SAN DIEGO SUPERCOMPUTER CENTER CA
Personal Author(s):
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.
Descriptors:
Subject Categories:
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity