AB-INITIO CALCULATIONS OF THE STRUCTURE AND PROPERTIES OF DISILOXANE - THE EFFECT OF ELECTRON CORRELATION AND BASIS-SET EXTENSION

被引：51

作者：

BAR, MR

SAUER, J

机构：

[1] Max-Planck-Gesellschaft, Arbeitsgruppe Quantenchemie an der Humboldt-Universität, D-10117 Berlin

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 226卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(94)00733-0

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：

Ab initio calculations on the SCF, MP2, CI(SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to linearization of this molecule. The following estimates are made: The SiO distance is (162.6 +/- 0.5) pm, the barrier to linearization is smaller than 150 cm-1 and the SiOSi angle is larger than 14 5-degrees.

引用

页码：405 / 412

页数：8

共 34 条

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