CALCULATION AND TABULATION OF EXPANSION OEFFICIENTS FOR N SHELL MOLECULAR TWO-CENTER INTEGRALS BY MEANS OF THE ELECTRONIC COMPUTER BESK

Abstract

The formulae for all the two-center integrals occurring in the MO-LCAO method with N shell Slater atomic orbitals is found from the tables of coefficients. The tables were computed by means of Besk according to a flow scheme. Using the corresponding program, which is working separately, it is possible to calculate the actual coefficients for integrals containing other shells as well. (Author)

Document Details

Document Type
Technical Report
Publication Date
Dec 01, 1960
Accession Number
AD0257434

Entities

People

  • Stig Flodmark

Organizations

  • Stockholm University

Tags

DTIC Thesaurus Topics

  • Atomic Orbitals
  • Atomic Properties
  • Atomic Structure
  • Coefficients
  • Computers
  • Integrals

Readers

  • Calculus or Mathematical Analysis
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space