Accession Number:

ADA434098

Title:

Spectral Theory of Chemical Bonding

Descriptive Note:

Conference paper

Corporate Author:

INDIANA UNIV AT BLOOMINGTON DEPT OF CHEMISTRY

Report Date:

2004-09-01

Pagination or Media Count:

17.0

Abstract:

New theoretical methods are reported for obtaining the binding energies of molecules and other chemical aggregates employing the spectral eigenstates and related properties of their atomic constituents. Wave function antisymmetry in the aggregate atomic spectral-product basis is enforced by unitary transformation performed subsequent to formation of the Hamiltonian matrix, greatly simplifying its construction. Spectral representatives of the individual atomic number-density operators, which can be determined once and for all and tabulated for future use, provide the computational invariants of the development. Calculations of the lowest-lying attractive and repulsive states of the two-electron pair bond H2 as functions of atomic separation illustrate the nature of the formalism and its convergence to values in accord with results obtained employing conventional methods.

Subject Categories:

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

Distribution Statement:

APPROVED FOR PUBLIC RELEASE