INTERACTION OF PI ELECTRONS.
Final technical rept. Oct 66-30 Sep 67,
NOTTINGHAM UNIV (UNITED KINGDOM)
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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
- Atomic and Molecular Physics and Spectroscopy