A SEMI-EMPIRICAL MO THEORY OF SIGMA ELECTRON SYSTEMS. III. THE BOND ADDITIVITY RULE,

Abstract

The aditivity rules for bond energies and bond moments are discussed on the basis of a previously-proposed theory (see AD-612 582). The results show that the apparent additivities are partially caused by accidental cancellations when summing over the molecule and essentially by the invariance of the trace of the matrix representing the molecular quantity. Bond energies are then constant in different molecules, whereas bond moments are not, mainly because of the inductive effect. (Author)

Document Details

Document Type
Technical Report
Publication Date
Mar 10, 1964
Accession Number
AD0612586

Entities

People

  • Hidekazu Hamano

Organizations

  • University of Pennsylvania

Tags

DTIC Thesaurus Topics

  • Cancellation
  • Electrons
  • Invariance
  • Molecular Orbital Theory
  • Molecules

Readers

  • Materials Science and Engineering.
  • Regression Analysis.

Technology Areas

  • Microelectronics