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五、用分子轨道法,逐点优化求位能面1.自洽场分子轨道法大意对闭壳层分子(电子均成对地排在占据的 M.O.上),多电子(2n 个电子)分子的波函数可用单行列式表示:
Fifth, using molecular orbital method, by-point optimization of potential energy surface 1. Since the consistent MOE method for the closure of the shell molecules (electrons are paired to occupy the MO), multi-electron (2n electrons) molecules The wave function can be expressed in single-column form: