ABINITIO CALCULATIONS ON SELECTED CHLORINE OXYGEN COMPOUNDS

被引：16

作者：

RATHMANN, T

SCHINDLER, RN

机构：

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1992年 / 96卷 / 03期

关键词：

ABINITIO CALCULATIONS; COMPUTER EXPERIMENTS; RADICALS;

D O I：

10.1002/bbpc.19920960336

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：

Modified G1 calculations were carried out for CIO, OClO, ClOO, ClOCl, HOCl and three isomers of ClO3. For the first five of these molecules the effects of varying the number of additional polarization functions on the atomization energies were studied. The zero point heats of formation were calculated for ClO . O2 (41 kcal/mol), OCl . O2 (58 kcal/mol), and sym-ClO3 (48 kcal/mol).

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页码：421 / 422

页数：2

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