Accession Number:

AD0827979

Title:

INTERACTION OF PI ELECTRONS.

Descriptive Note:

Final technical rept. Oct 66-30 Sep 67,

Corporate Author:

NOTTINGHAM UNIV (UNITED KINGDOM)

Personal Author(s):

Report Date:

1967-12-01

Pagination or Media Count:

27.0

Abstract:

Calculations on the ionization potentials of several series of substituted ethylenes are reported using the semi-classical theory. An alternative derivation of the theory to enable it to be extended to conjugated systems is considering using time-dependent Hartree-Fock theory. An application of spin-polarized molecular orbital theory is made to the calculation of the nuclear spin-spin couplings but these vanish to this approximation. A new variational principle is proposed which permits the use of discontinuous trial wavefunctions. This will enable the theory to be put into a more rigorous form. Author

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE