Recalibrated double many-body expansion potential energy surface and dynamics calculations for HN2

被引:0
|
作者
Caridade, P. J. S. B. [1 ]
Poveda, L. A. [1 ]
Rodrigues, S. P. J. [1 ]
Varandas, A. J. C. [1 ]
机构
[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 07期
关键词
D O I
10.1021/jp066898h
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
A single-sheeted double many-body expansion potential energy surface is reported for the lowest doublet state of HN2 by fitting additional multireference configuration interaction energies in the N center dot center dot center dot NH channel. A stratified analysis of the root-mean-squared error indicates an accuracy superior to that achieved for the previously reported form. Detailed dynamical tests are also performed for the N + NH reaction using both the quasi-classical trajectory method and the capture theory, and the results are compared with available empirical data. The vibrational resonances of the HN2 metastable radical are also calculated and compared with previous theoretical predictions.
引用
收藏
页码:1172 / 1178
页数:7
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