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首页> 外文期刊>The Journal of Chemical Physics >AB INITIO STUDY OF ELECTRONIC, STRUCTURAL, AND VIBRATIONAL PROPERTIES OF THE SI4C CLUSTER
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AB INITIO STUDY OF ELECTRONIC, STRUCTURAL, AND VIBRATIONAL PROPERTIES OF THE SI4C CLUSTER

机译：从头开始研究SI4C簇的电子，结构和振动特性

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Using Moller-Plesset second-order perturbation theory (MP2) for the geometry optimizations, we have examined various structural possibilities for the Si4C cluster. The energies of the MP2-optimized structures have been calculated using singles and doubles coupled cluster (CCSD) theory and the CCSD (T) method. The structure of lowest energy is a C-3V symmetric trigonal pyramid made from four silicons and one carbon atom in a face capping position. Very close in energy (around 5 kcal/mol) lies an isomer with C-2V symmetry, resembling the pyramid of the previous structure but with the carbon atom in an edge capping position this time. Both of these structures are closely related to the Sis ground state structure. Planar and linear structures analogous to C-5 and C-4 lie higher in energy and they are transition states in most of the cases examined. To help future experimental tests of our present results, we have computed, at the MP2-level, the harmonic frequencies, infrared intensities, and isotopic shifts for the two lowest-lying isomers. Dipole moments and Is core electron energy shifts are also given. The building up principle we have recently suggested from a study of the Si3C3 clusters is found to be fully operative for the Si4C cluster. (C) 1996 American Institute of Physics. [References: 38]
机译：使用Moller-Plesset二阶摄动理论（MP2）进行几何优化，我们研究了Si4C团簇的各种结构可能性。 MP2优化结构的能量已使用单双耦合簇（CCSD）理论和CCSD（T）方法进行了计算。最低能量的结构是一个C-3V对称三角锥，由四个硅和一个碳原子制成，位于帽盖位置。能量非常接近（约5 kcal / mol）的是C-2V对称的异构体，类似于先前结构的金字塔，但是这次碳原子处于边缘封端位置。这两个结构都与Sis基态结构密切相关。类似于C-5和C-4的平面和线性结构的能量较高，在大多数情况下，它们都是过渡态。为了帮助将来对我们目前的结果进行实验测试，我们在MP2级别上计算了两个最低位异构体的谐波频率，红外强度和同位素位移。还给出了偶极矩和Is核电子的能量转移。我们最近从对Si3C3团簇的研究中提出的建立原理被发现对于Si4C团簇是完全有效的。 （C）1996年美国物理研究所。 [参考：38]

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