关键词: 计算, 硝基苯, 电离能, 波函数, 从头计算法, 分子轨道理论, 苯胺, 电荷分布, 自洽场, 多重散射

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