Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis- and trans-1,2-Difluoroethylene and 1,1-Difluoroethylene

被引：25

作者：

Feller, David ^{[1
]}

Craig, Norman C. ^{[2
]}

Groner, Peter ^{[3
]}

McKean, Donald C. ^{[4
]}

机构：

[1] Washington State Univ, Dept Chem, Pullman, WA 99164 USA

[2] Oberlin Coll, Dept Chem & Biochem, Oberlin, OH 44074 USA

[3] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA

[4] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JJ, Midlothian, Scotland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 01期

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; EXCITATIONS; CONSTANTS; ENERGIES; BORON;

D O I：

10.1021/jp109584k

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 structures of cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, C2H2F2, have been determined with high-level coupled cluster techniques combined with large basis sets, explicit consideration of core/valence, and scalar relativistic and higher order correlation effects. Excellent agreement was found with new semiexperimental structures, increasing the level of confidence in both approaches. Differences in bond lengths among ethylene and the fluoroethylenes are discussed.

引用

页码：94 / 98

页数：5

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