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

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)

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1978
Accession Number
ADA063524

Entities

People

  • D. A. Ringers
  • J. B. Danese

Organizations

  • Ballistic Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Diatomic Molecules
  • Differential Equations
  • Eigenvalues
  • Electron Energy
  • Electrons
  • Energy
  • Energy Levels
  • Equations
  • Excitation
  • Ground State
  • Integrals
  • Ionization
  • Molecules
  • Propellants
  • Quantum Properties
  • Three Dimensional

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Regression Analysis.

Technology Areas

  • Microelectronics
  • Space