Ab Initio SCF Calculations Relating to the Cls Chemical Shifts for Some Alkanes

Abstract

Ab initio calculatios have been made for a series of simple alkanes and the atomic charges have been estimated in two ways, using the Mulliken population analysis and also using an analysis due to Karlström where 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 core electron binding energies. It is found that the Karlström technique is best suited to describe the XPS data.

Key Words:

• Alkanes
• atom charges
• SCF calculations
• XPS