SOME REMARKS ON THE PARISER-PARR-POPLE METHOD.

Abstract

Basic assumptions which characterize the Pariser-ParrPople method of computing molecular electronic wave functions are critically examined. By restricted variational calculation of the valence state of carbon and nitrogen atoms and ions, it is demonstrated that the usual methods of evaluation of one-centre Coulomb integrals and atomic core energies are rather good. A semi-theoretical means of estimating the core resonance integral is proposed and shown to 1 19r agreement with the empirical values for C-C, O-O, C-N, and C-O bonds. (Author)

Document Details

Document Type
Technical Report
Publication Date
Apr 15, 1964
Accession Number
AD0606669

Entities

People

  • Kimio Ohno

Organizations

  • Uppsala University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Agreements
  • Integrals
  • Mathematics
  • Nitrogen
  • Resonance
  • Semi-Empirical Quantum Chemistry Methods
  • Test And Evaluation
  • Wave Functions

Readers

  • Calculus or Mathematical Analysis
  • Quantum Chemistry
  • Theoretical Analysis.

Technology Areas

  • Microelectronics