Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides

被引：20

作者：

Ventura, ON

Cachau, RE

Kieninger, M

机构：

[1] Univ Republ, Fac Quim, MTC Lab, Montevideo 11800, Uruguay

[2] NCI, Frederick Biomed Supercomp Ctr, Frederick, MD 21702 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 301卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00032-9

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：

Some isodesmic reactions, involving the fluorine oxide radical FO, have been studied employing density functional theory (DFT) and coupled-cluster (CC) calculations with an extended, uncontracted basis set. It is shown that CCSD(T) calculations can give more accurate enthalpies of reaction than DFT in some of the non-isodesmic reactions. DFT, however, gives more accurate results than CCSD(T) for the isodesmic reactions considered. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：331 / 335

页数：5

共 30 条

[1] STRUCTURES AND VIBRATIONAL FREQUENCIES OF FOOF AND FONO USING DENSITY FUNCTIONAL THEORY [J].