Unimolecular reactions of protonated hydrogen peroxide: A quantum chemical survey

被引：22

作者：

Oiestad, EL

Harvey, JN

Uggerud, E

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway

[2] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 36期

关键词：

D O I：

10.1021/jp000480g

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 unimolecular chemistry of the system [HOOH]H+ has been investigated using ab initio quantum chemical methods. In analogy with the isoelectronic systems-[H2NNH2]H+ and [HONH2]H+, in this paper subject to more detailed studies than previously-the lowest energy pathway for decomposition of protonated hydrogen peroxide is loss of an oxygen atom in its triplet electronic state, giving H3O+ as the ionic product. This process requires a crossover from the singlet to the triplet potential energy surface, and the minimum energy crossing point was located. The proton affinity was also calculated and found to be in good accordance with one experimental determination.

引用

收藏

页码：8382 / 8388

页数：7

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