Ab initio study of geometrical structures of SiH3-XHn silanes

被引：0

作者：

Palafox, MA ^{[1
]}

Gómez, PC

Pacios, LF

机构：

[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis Espectroscopia 1, E-28040 Madrid, Spain

[2] Univ Politecn Madrid, ETSI Montes, Dept Quim & Bioquim, E-28040 Madrid, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 528卷

关键词：

silanes; geometry optimization; vibrational frequencies; ab initio study;

D O I：

暂无

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：

Geometries, frequencies and energetics of tetrahedral-like (classical) and inverted forms of several silanes SiH3-XHn (X = Be, Mg, B, Al, N, P and S), where n is 1 or 2 depending on the X atom, were determined using ab initio wavefunction and DFT methods, and several basis sets including polarization and diffuse functions. Vibrational harmonic frequencies are also discussed and compared with experimental data where available. The error in the calculated frequencies is analyzed and reduced by using scaling formulas. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：269 / 285

页数：17

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