CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F2, SF, and their ions

被引：22

作者：

Zivny, O ^{[1
]}

Czernek, J ^{[1
]}

机构：

[1] Masaryk Univ, Fac Sci, Dept Theoret & Phys Chem, Brno 61137, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 308卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00603-X

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：

For F-2, SF, and their singly charged anions and cations, a sophisticated CCSD(T)/aug-cc-pVQZ ab initio technique was employed to calculate accurate equilibrium geometries and harmonic vibrational frequencies. In cases when experimental values are unknown, the results obtained are indispensable for modeling the thermal decomposition of SF6. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：165 / 168

页数：4

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