Calculation of the Electronic Structure of Atoms and Molecules.

Abstract

The report covers the first year of a continuing program to develop practical computational methods for calculating the electronic structure of atoms and molecules. Programs have been written and tested on 4- and 6- electron systems for calculating the second-order generalized density operator (gdo) of any atom. Knowledge of this second-order gdo is exactly equivalent to knowing the full wave function for any one- or two-electron observable. With a very limited set of basis functions (4s and 2p orbitals) 70% of the correlation energy of Be has been recovered. Furthermore, a major simplification in the N-fermion representability conditions derived earlier has been obtained. (Author)

Document Details

Document Type
Technical Report
Publication Date
Apr 12, 1972
Accession Number
AD0742308

Entities

People

  • Christian P. Peltzer

Organizations

  • SRI International

Tags

DTIC Thesaurus Topics

  • Computational Science
  • Electrons
  • Fermions
  • Molecules
  • Wave Functions

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Technical Research and Report Writing.

Technology Areas

  • Microelectronics
  • Space