"BOND ORBITAL"' AND "MODIFIED ELECTRON-PAIR" CALCULATIONS ON THE AMMONIA MOLECULE

Abstract

Non-empirical calculations of the electronic structure of the ammonia molecule are carried out using a 'bond-orbital' and a 'modified electron-pair' function. The calculated binding energy is 0.348 a.u. (76% of the experimental value) and 0.381 a.u. (83%) respectively. The best theoretical value previously known was 0.378 a.u., the result of a self-consistent LCAO calculation including limited configuration interaction. It is concluded that the 'modified electron-pair' function is an adequate simple approximation, and the 'frozen core' approximation employed in the calculation is satisfactory. The dipole moment is also calculated, and reasonable agreement with the experimental value is obtained.

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Document Details

Document Type
Technical Report
Publication Date
Nov 15, 1962
Accession Number
AD0405260

Entities

People

  • Atsushi Tsuchida
  • Kimio Ohno

Organizations

  • Uppsala University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Agreements
  • Air Force
  • Atomic Orbitals
  • Dipole Moments
  • Electron Density
  • Electrons
  • Government Procurement
  • Integrals
  • Molecules
  • Nitrogen
  • Nitrogen Compounds
  • Orthogonality
  • Quantum Chemistry
  • United States
  • Wave Functions

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics
  • Space