Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method

The problem of obtaining the matrix elements of Hartree-Fock Hamiltonians for alkanes using the EO method is considered. It has been shown that the data on the electronic structure of diamond together witht ₁/e splitting in the neopentane photoelectron spectrum are helpful to produce such EO method parameter scale which involves even “through space” interactions. In terms of the EO method the photoelectron spectra of propane, butane, isobutane, and neopentane are interpreted. The valence band structure of polyethylene in analytical form is obtained.