Accession Number:

ADA279761

Title:

Electron Propagator Theory and Application

Descriptive Note:

Technical rept.

Corporate Author:

FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT

Personal Author(s):

• Longo, Ricardo
• Champagne, Benoit
• Oehrn, Yngve

Report Date:

1994-05-16

Pagination or Media Count:

32.0

Abstract:

The electron propagator theory is presented with somewhat of a historical perspective and the working equations are developed with the aim to take advantage of molecular point group symmetry. A new electron propagator code, the vectorized electron propagator program VEP, is introduced without full details about its structure and capabilities such details are being published elsewhere. Applications to the UV photoelectron spectra of some donor-acceptor complexes of borane with carbon monoxide and water are presented at the level of second-order theory as an illustration of the theory and the VEP code.

Descriptors:

• *QUANTUM THEORY
• *ELECTRON MOBILITY
• *PHOTOELECTRON SPECTRA
• QUANTUM CHEMISTRY
• MOLECULAR STATES
• ELECTRON ENERGY
• BORANES
• HARTREE FOCK APPROXIMATION
• IONIZATION POTENTIALS
• CARBON MONOXIDE
• PERTURBATION THEORY
• ELECTRON SPIN RESONANCE
• WATER

Subject Categories:

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

Distribution Statement:

APPROVED FOR PUBLIC RELEASE