【摘要】 文中提出了用第一类完备算符集(CSCO—Ⅰ)和整数对称操作表指认分子轨道不可约表示的方法;论述了分子的整数对称操作表的制备方法.该方法与从头算法和各种半经验法(CNDO,INDO,MNDO)及经验法(HMO,EHMO)相配合,可指认全部分子轨道所属的不可约表示,并用Mulliken符号标记.对于二维和三维表示,还可以用第二类完备算符集(CSCO-Ⅱ)指认各行基.更多还原

【Abstract】 The algorithm to determine the irreducible representation of molecular orbits was suggested, and the method to prepare the integeral symmetry translation table of atomic orbits was discussed. The scheme can be used in various quantum chemical calculation methods(Ab initio, CNDO,INDO, MNDO,EHMO,HMO et al), to determine the irreducible representation of all MO’s and give the Mulliken symbols. For the two or three dimensions irreducible representation this scheme can also determine every base using the second complete symmetry computation operators(CSCO-Ⅱ).更多还原