硫黄架橋キュバン型モリブデン・クラスタ－錯体の電子状態

坂根弦太, 山本武宏, 柴原隆志, 足立裕彦

分子軌道計算
Electronic structures of three cubane-type sulfur-bridged molybdenum clusters [Mo4S4(H2O)12]4+(1A), [Mo4S4(H2O)12]5+(1B), and [Mo4S4(H2O)12]6+(1C) have been calculated by the spin-polarized discrete-variational(DV)-Xα method. The calculations explain successfully the experimental results of valence-band X-ray photoelectron spectra, and magnetic measurements.

Bulletin of the Society for Discrete Variational Xα(DV-Xα研究協会会報)

The Society for Discrete Variational Xα(DV-Xα研究協会)

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