Accession Number:

ADA063524

Title:

Single-Electron and Excitation Energies by the Non-Muffin-Tin X-alpha Method.

Descriptive Note:

Technical rept.,

Corporate Author:

ARMY BALLISTIC RESEARCH LAB ABERDEEN PROVING GROUND MD

Personal Author(s):

• Ringers,D. A.
• Danese,J. B.

Report Date:

1978-10-01

Pagination or Media Count:

20.0

Abstract:

The X-alpha non-muffin-tin NMT corrections are developed for single-electron orbital energies eigenvalues. Using the Slater transition-state concept and the NMT single-electron eigenvalue corrections, several excitation energies are calculated and found to agree with experimentally obtained values. The linear contribution to the single-electron energy is examined and found to be generally adequate to compensate for the larger part of the error inherent in the use of the muffin-tin approximation. The method gives improved accuracy over usual muffin-tin MT calculations while taking less time than comparable total energy calculations. Author

Descriptors:

• *EXPLOSIVES
• *MOLECULAR STRUCTURE
• *POTENTIAL ENERGY
• *ELECTRON TRANSITIONS
• *MOLECULAR ORBITALS
• EXCITATION
• COMPARISON
• ACCURACY
• EIGENVALUES
• ELECTRON ENERGY
• IONIZATION
• PERTURBATIONS

Subject Categories:

• Armor
• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE