ABINITIO CALCULATIONS ON THE GEOMETRIES AND THERMODYNAMIC STABILITIES OF CHLORINE TRIOXIDES

被引：29

作者：

RATHMANN, T

SCHINDLER, RN

机构：

[1] Institut für Physikalische Chemie, Universität Kiel, W-2300 Kiel

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85188-G

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：

By applying G1 theory to a potential energy surface of the stoichiometry ClO3 three equilibrium geometries were found and their zero-point heats of formation calculated. They correspond to the structures ClO.O2 (DELTA-H(f,0 K) = 41 kcal/mol), OCl.O2 (DELTA-H(f,0 K) = 58 kcal/mol), and sym-ClO3 (DELTA-H(f,0 K) = 48 kcal/mol). It is shown that the formation of an adduct by association of O2 to ClO is endothermic. In the G1 electronic energy calculations the basis set containing additional polarization functions was extended to 6-311G(3df) on chlorine.

引用

页码：539 / 542

页数：4

共 16 条

[1] THERMODYNAMIC AND KINETIC-PROPERTIES OF THE REACTION CL+O2+M-REVERSIBLE-CLOO+M IN THE RANGE 160-300-K AND 1-1000 BAR [J].