Geometries and spectroscopic properties of germanium and tin hexamers (Ge6, Ge6+, Ge6−, Sn6, Sn6+, and Sn6−)
Geometries and spectroscopic properties of germanium and tin hexamers (Ge6, Ge6+, Ge6−, Sn6, Sn6+, and Sn6−)
复制标题
锗和锡六聚体（Ge6、Ge6+、Ge6−、Sn6、Sn6+ 和 Sn6−）的几何形状和光谱特性
DOI：
10.1063/1.1386795
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发表时间：
2001
影响因子：
4.4
通讯作者：
K. Balasubramanian
中科院分区：
文献类型：
--
作者：
Cunyuan Zhao;K. Balasubramanian
研究了中性、阳离子和阴离子锗和锡六聚体（Ge 6和Sn 6）的基态和激发态。研究了四角双锥（D4 h，D2 h）和边帽三角双锥（C2 v）（ECTBP）的几何构型。我们已经采用了一些高层次的电子相关技术，如大规模多参考单双组态相互作用（MRSDCI）的计算，其中包括多达16万个配置，完整的活性空间多组态自洽场（CAS-MCSCF），和Moller-Plesset（MP2）技术，以调查低的电子态，它们的几何形状和能量分离。Ge 6和Sn 6的基态结构均为1A 1 g四配位双锥结构（D4 h对称性），与实验结果雅阁.计算了激发能、原子化能、电离势以及垂直和绝热电子亲合能，并与实验结果进行了比较。我们的...
Ground and excited electronic states of neutral, cationic and anionic germanium and tin hexamers (Ge6 and Sn6) are investigated. Different geometries such as tetragonal bipyramid (D4h,D2h) and edge-caped trigonal bipyramid (C2v) (ECTBP) were studied. We have employed a number of high level electron correlation techniques such as large scale multireference singles+doubles configuration interaction (MRSDCI) computations that included up to 16 million configurations, complete active-space multiconfiguration self-consistent filed (CAS-MCSCF), and Moller-Plesset (MP2) techniques to investigate the low-lying electronic states, their geometries and energy separations. A 1A1g tetragonal bipyramid structure (D4h symmetry) is found as the ground state for both Ge6 and Sn6, in accord with the previously suggested experimental assignments. The excitation energies, atomization energies, ionization potentials and vertical and adiabatic electron affinities are computed and compared with the experimental results. Our com...