The ionization potentials, p charge distribution, p orbital coefficients, and contour maps of fluorobenzene, aniline, nitrobenzene, and benzonitrile are studied using the MS Xa method. Results are compared with those of ab initio calcns. as well as experiments Ab initio calcns. are superior to MS Xa calcns. Some possible improvements are discussed.

Key words: CALCULATION, NITROBENZENE, IONIZATION ENERGY, WAVE FUNCTIONS, AB INITIO CALCULATION, MOLECULAR ORBITAL THEORY, ANILINE, CHARGE DISTRIBUTION, SELF-CONSISTENT FIELD, MULTIPLE SCATTERING