Chem. J. Chinese Universities ›› 1982, Vol. 3 ›› Issue (4): 516.
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Yu Weizhou, Liu Yongzhen, Zhang Mignyu, Feng Guochen, Jiang Yuansheng
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Abstract: The SCF-SW-Xα method used for polyatomic molecules is programmed via a TQ-16 computer. The calculation has been done for molecules MnO4-and CH4 and the results are presented. In comparison with the same kind of calculationfon MnO4- given by Johnson, all of them are approximate except a pair of adjacent levels, i. e. 6a1 and 6t2, are reversed in magnitude. Thus, it seems worthwhile to compare them with the results of ab initio calculation, and some preliminary analysis has been made to interpret this discrepancy. Also, a part of results are compared with experimental data.
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Yu Weizhou, Liu Yongzhen, Zhang Mignyu, Feng Guochen, Jiang Yuansheng. Xα Calculation on MnO4- and CH4[J]. Chem. J. Chinese Universities, 1982, 3(4): 516.
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