Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach

CH stretching frequencies, bond lengths and strengths in halogenated ethylenes

The He(II) photoelectron spectra of the fluorosubstituted ethylenes and their analysis by the Green's function method

Ground state properties have been calculated by use of a medium-sized Gaussian basis set and comparison with other bases has been made. Contraction to “double-zeta” of a comparatively small basis is found to be superior to a large set of primitive Gaussians contracted to minimal basis. Molecular optimization is not important for double-zeta bases. Inclusion of a balanced set of polarization functions is essential in all cases studied. Population analysis gives a certain insight in molecular properties but contour maps are found to be significantly superior. This is demonstrated on bonding properties of corresponding orbitals within the series. In case of benzene Slater's energyband plot is shown to be useful for classifying bonding properties.

A comparative ab initio study of ethylene, acetylene and benzene

A photoelectron—photoion coincidence study of vinylfluoride

Self-consistent-field calculations are reported on the ethylene and fluoroethylene molecules. A comparative analysis of the two molecules shows that the effects of substituting a hydrogen atom with a fluorine atom in ethylene are fairly local. Ionization potentials in the ethylene molecule are calculated. The effects of hydrogen p-functions are studied in both molecules, and these effects are found to be rather small, particularly in fluoroethylene. A number of molecular properties are reported for both molecules.

S. Meza

Papers

Ab initio calculations on ethylene and fluoroethylene. A comparative study