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

收藏

页码：4722 / 4727

页数：6

相关论文

共 46 条

[1] NEGATIVE ION-MOLECULE REACTIONS OF SF4 [J].

BABCOCK, LM ;

STREIT, GE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :3864-3870

[2] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[3] THE SENSITIVITY OF B3LYP ATOMIZATION ENERGIES TO THE BASIS-SET AND A COMPARISON OF BASIS-SET REQUIREMENTS FOR CCSD(T) AND B3LYP [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1995, 240 (5-6) :533-540

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[6] HIGH-RESOLUTION DETERMINATION OF THE ELECTRON-AFFINITY OF FLUORINE AND BROMINE USING CROSSED ION AND LASER-BEAMS [J].

BLONDEL, C ;

CACCIANI, P ;

DELSART, C ;

TRAINHAM, R .

PHYSICAL REVIEW A, 1989, 40 (07) :3698-3701

[7]

CHASE MW, 1985, J PHYS CHEM REF DATA, V14, P1

[8] THE NEGATIVE-ION STATES OF SULFUR-HEXAFLUORIDE [J].

CHEN, ECM ;

SHUIE, LR ;

DSA, ED ;

BATTEN, CF ;

WENTWORTH, WE .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) :4711-4719

[9] GAUSSIAN-2 THEORY USING REDUCED MOLLER-PLESSET ORDERS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1293-1298

[10] GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230

← 1 2 3 4 5 →