Calculated versus measured product distributions of the OH+D2 reaction

被引：8

作者：

Garcia, E ^{[1
]}

Saracibar, A

Rodriguez, A

Laganá, A

Lendvay, R

机构：

[1] Univ Basque Country, Dept Quim Fis, Vitoria 01006, Spain

[2] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[3] Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 5-7期

关键词：

product distribution; OH+D2 -> HOD plus D reaction;

D O I：

10.1080/00268970500417697

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：

Product distributions of the OH + D-2 -> HOD + D reaction, calculated using quasi- classical means, on various potential energy surfaces for the rotational states j(D2) = 0, 1, 2, 3 and 4 of the D-2 molecule are compared with those derived from crossed molecular beam experiments with the aim of assessing the validity of the proposed potential energy functionals in describing the reaction channel of the system. Surprisingly, the most accurate surface, while leading to an excellent reproduction of translational and angular product distributions, was found to be unable to reproduce the measured vibrational distribution.

引用

页码：839 / 846

页数：8

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