AB-INITIO SCF CALCULATIONS RELATING TO THE C1S CHEMICAL-SHIFTS FOR SOME ALKANES

Ab initio calculations have been made for a series of simple alkanes a nd the atomic charges have been estimated in two ways, using the Mulli ken population analysis and also using an analysis due to Karlstrom wh ere the charges are fitted to describe the electrical moments derived from the SCF wave function. Also the orbital energies were calculated. The results were used to interpret experimental data of the carbon co re electron binding energies. It is found that the Karlstrom technique is best suited to describe the XPS data.