THEORETICAL-STUDY OF THE SI3C2 CLUSTER

被引：37

作者：

FROUDAKIS, GE ^{[1
]}

MUHLHAUSER, M ^{[1
]}

ZDETSIS, AD ^{[1
]}

机构：

[1] UNIV BONN,D-53115 BONN 1,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 233卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)01500-U

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using ab initio calculations based on geometry optimizations at the MP2/DZ2P level various structural and bonding features of the Si3C2 system have been investigated. The energies of the MP2 optimized structures are calculated using singles and doubles coupled cluster (CCSD) theory and the CCSD(T) method. The results show that the structure of lowest energy is a C-2v pentagon. This planar structure is stabilized against competing three-dimensional geometries by strong Si-C bonds, in accordance with the stability criteria we have suggested earlier. The harmonic frequencies and isotopic shifts of this planar ground state structure are also calculated at the MP2/DZ2P level.

引用

页码：619 / 626

页数：8

共 34 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].