MOLECULAR AND ELECTRONIC-STRUCTURE OF DISILOXANE - ABINITIO MO STUDY

被引：50

作者：

SAUER, J ^{[1
]}

ZURAWSKI, B ^{[1
]}

机构：

[1] NICHOLAS COPERNICUS UNIV,CTR COMP,PL-87100 TORUN,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)80297-3

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 bond lengths and angels obtained by means of a 4-31G basis agree with electron diffraction data. The calculated SiOSi bending potential, showing a minimum for the linear arrangement, is discussed with regard to available experimental information. Calculated dipole moments and ionization potentials are also in reasonable agreement with experimental data. Comparison is made with STO-3G and INDO results which both overestimate the stability of cyclic structures. © 1979.

引用

页码：587 / 591

页数：5

共 19 条

[1] MOLECULAR STRUCTURE OF DISILOXANE, (SIH3)2O
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[8] BARRIER TO INTERNAL-ROTATION OF DIMETHYL ETHER - ABINITIO SCF STUDY INCLUDING STRUCTURE RELAXATION AND COMPARISON TO EXPERIMENTAL RESULTS
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[9] HEHRE WJ, QCPE236 IND U PROGR
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