AB-INITIO CHARACTERIZATION OF HOCLO3 AND HO4CL - IMPLICATIONS FOR ATMOSPHERIC CHEMISTRY

被引：28

作者：

FRANCISCO, JS ^{[1
]}

机构：

[1] PURDUE UNIV,DEPT EARTH & ATMOSPHER SCI,W LAFAYETTE,IN 47907

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 36期

关键词：

D O I：

10.1021/j100036a016

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 structure, harmonic vibrational frequencies, and infrared intensities of HOClO3 and HO4Cl are determined using ab initio methods. The heat of formation at 0 K of HOClO3 and HO4Cl is determined(using G2 theory) as 10.8 +/- 3 and 22.7 +/- 3 kcal mol(-1), respectively. The HOClO3 is found to be stable.

引用

页码：13422 / 13425

页数：4

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