AN ABINITIO STUDY OF THE STRUCTURE AND INFRARED-SPECTRUM OF SI2C

被引：55

作者：

RITTBY, CML

机构：

[1] Department of Physics, Texas Christian University, Fort Worth

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 08期

关键词：

D O I：

10.1063/1.461635

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：

The Si2C ground state has been reinvestigated using various basis sets at the Hartree-Fock level as well as with the use of many-body perturbation theory to second order. In agreement with previous theoretical investigations, the ground state is found to be a closed-shell C2-upsilon symmetry structure, whereas a linear D infinity h structure is a transition state. Vibrational frequencies, infrared intensities, and isotopic shifts are presented and found to be in excellent agreement with recent experimental results, supporting a reinterpretation of the infrared spectrum of Si2C.

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页码：5609 / 5611

页数：3

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