Unimolecular and bimolecular calculations for HN2

被引:46
作者
Caridade, PJSB [1 ]
Rodrigues, SPJ [1 ]
Sousa, F [1 ]
Varandas, AJC [1 ]
机构
[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
关键词
D O I
10.1021/jp045102g
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
Using a recently reported double many-body expansion potential energy surface, quasi-classical, statistical mechanics, and quantum resonance calculations have been performed for the HN2 system by focusing on the determination of bimolecular (N + NH and H + N-2) and unimolecular (decomposition of HN2) rate constants as well as the relevant equilibrium constants.
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页码:2356 / 2363
页数:8
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