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使用CNDO/2-UGCI法研究混价钼[(MoS_4)Fe(MoS_4O)]~(3-)及同价钼[Fe(MoS_4O)_2]~(3-)的电子光谱.指认了谱带,分析和比较了混价及同价体系原子簇谱带及其电荷转移性质.硫的d轨道用于计算有利于谱带的指认分析并改善了原子净电荷.
The electronic spectra of molybdenum [(MoS_4) Fe (MoS_4O)] ~ (3-) and the same molybdenum [Fe (MoS_4O) _2] ~ (3-) were investigated by CNDO / 2- The cluster bands and their charge-transfer properties in the mixed-valence and the same-valency system were analyzed and compared. The sulfur d orbital was used to calculate the spectral analysis conducive to the identification and to improve the net atomic charge.