The nobel prize in chemistry : henry taube 诺贝尔化学奖-亨利陶布
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The ru atoms for taube ion in the ground state li shuzhou zhang lei chen zhida 李述周，张磊，陈志达
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Density functional theory ; taube ion ; vibration mode ; electron transfer 密度泛函taube离子振动模电荷转移
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1983 henry taube 1983年亨利陶布美国
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Effect of the two vibration modes of ru - nh3 and intra - bridged ligand on asymmetrical charge distribution on the ru atoms for taube ion in the ground state Taube离子中ru - nh3之间以及吡嗪桥配体内的两种振动模对基态电荷转移的影响taube离子中ru - nh
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The vibrations of ru - terminal ligands q - mode and intra - bridged ligand 6a mode as well as their combination in the mixed valence taube ion are studied by using density functional theory method under the borh - oppenheimer approximation . it is found that these three vibrations all are harmonic vibrations . and q - vibration causes the charges on ru1 and ru2 atoms to be asymmetrical distribution . the charge transfer between ru and terminal nh 在borh - oppenheimer近似下，应用量子化学的密度泛函理论方法研究了混合价taube离子中金属与配体之间的振动q -振动模式桥配体内的振动6a振动模式以及这两种振动的组合。发现这三种振动模式都可以看成简谐振动。
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Ligands is responsible for this asymmetrical change in charges on ru atoms . the 6a vibration of the bridged ligand increases the asymmetry of the charge distribution on ru atoms . however , in the combinational vibration of q - and 6a vibrations , the q - component dominates the asymmetrical charge contribution on ru atoms . the difference of the charge distribution on metal atoms between the taube ion and fe 配体之间的电荷转移桥配体的6a振动对rul和ru 2原子上的电荷影响是对称的，在与q -振动的组合中，桥配体的a振动增加了ru1和ru 2原子上电荷的不对称性分布。
