苯分子是典型的有机分子之一,激光光谱的兴起,促使对其高激发态(或Rydberg态)研究的注意。从HFSCF计算中得不到可靠的高能级和空轨道,故一般采用联合原子模型或组态相互作用方案来指认和拟合实验谱线;前者过简,后者过繁。以交换位能定域化近似为基础的SCF—SW—X_α方法,在相同的近似等级下计算占据轨道和空轨道,所提供的高激发 Benzene is one of the typical organic molecules. The rise of laser spectroscopy has drawn attention to the research of its high-excited state (or Rydberg state). From the HFSCF calculation can not get a reliable high energy level and empty orbit, it is generally the joint atomic model or configuration interaction scheme to identify and fit the experimental lines; the former is too simple, the latter is too complicated. In order to exchange the localized-approximation-based SCF-SW-X_α method for potential energy and calculate the occupancy orbitals and the orbitals at the same approximate level, the high excitation