Accurate heats of formation for SFn, SFn+, and SFn- for n=1-6

被引：65

作者：

Bauschlicher, CW

Ricca, A

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

[2] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 24期

关键词：

D O I：

10.1021/jp981084p

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：

Accurate heats of formation are computed for SFn, SFn+, and SFn-, for n = 1-6. The geometries and vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Extrapolation to the basis set limit is discussed. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300-4000 K and fit to a polynomial.

引用

页码：4722 / 4727

页数：6

共 46 条

[21]

KEE RJ, 1991, SAND878215B SAND NAT

[22] ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS [J].