Equilibrium structure of SiF4

被引：16

作者：

Breidung, J

Demaison, J ^{[1
]}

Margulès, L

Thiel, W

机构：

[1] Univ Lille 1, Lab Phys Atomes Lasers & Mol, UMR 8523, CNRS, F-59655 Villeneuve Dascq, France

[2] Univ Zurich, Inst Organ Chem, CH-8057 Zurich, Switzerland

[3] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)01148-3

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 equilibrium Si-F bond length in SiF4 has been calculated ab initio at the MP2 and CCSD(T) levels using a polarized valence quadruple zeta basis set. The r(e) structure has been also estimated using two different approximate methods to correct the ground state rotational constant B-0 reported by Jorissen et al. [L. Jorissen, H. Print, W.A. Kreiner, Ch, Wenger, G. Pierre, G. Magerl, W. Schupita, Can. J. Phys. 67 (1989) 532]. The r(e)(Si-F) values obtained from these different methods are in a narrow range 1.5516-1.5529 Angstrom and the mean value is 1.5524+/-0.0008 Angstrom. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：713 / 717

页数：5

共 27 条

[1] SI-F LENGTH IN SIF4 - NEW ELECTRON-DIFFRACTION STUDY [J].