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取两种不同基组(含和不含Re的6p轨道),用DV—X_α原子簇方法计算了[ReH_9]~(2-)阴离子和晶体K_2ReH_9的电子结构。结果表明,[ReH_9]~(2-)中的Re-H键本质上是Re 5d—H1s相互作用,Re原子的6s和6p轨道对Re-H成键影响不大。把[ReH_9]~(2-)阴离子嵌入一个具有空区的较大原子簇,模拟了K_2ReH_9离子晶体中的长程库仑势,使得计算的禁带宽度减小,并且较好地解释了电子吸收光谱实验结果。
The electronic structure of [ReH_9] ~ (2-) anion and crystal K_2ReH_9 was calculated by DV-X_α cluster method using two different base sets (6p orbitals with and without Re). The results show that the Re-H bond in [ReH_9] ~ (2-) is essentially the Re 5d-H1s interaction, and the 6s and 6p orbitals of Re atom have little effect on the Re-H bond. The insertion of [ReH_9] ~ (2-) anions into a larger cluster of atoms with vacant regions simulates the long-range Coulomb potential in the K_2ReH_9 crystal, resulting in a decrease of the calculated forbidden band width and a better explanation of the electron absorption spectra Experimental results.