DTIC ADA429238: Atomic Spectral Methods for Molecular pdf

DTIC ADA429238: Atomic Spectral Methods for Molecular

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Description of the Book:

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

• Creator/s: Defense Technical Information Center
• Date: 6/30/2004
• Year: 2004
• Book Topics/Themes: DTIC Archive, Langhoff, P W, SAN DIEGO SUPERCOMPUTER CENTER CA, *EIGENVECTORS, *WAVE FUNCTIONS, *SCHRODINGER EQUATION, *MOLECULAR ELECTRONICS, AGGREGATES(MATERIALS), ELECTROMAGNETIC RADIATION, POTENTIAL ENERGY

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