THE N-4 MOLECULE AND ITS METASTABILITY

被引：64
|
作者：
FRANCL, MM [1 ]
CHESICK, JP [1 ]
机构：
[1] HAVERFORD COLL,DEPT CHEM,HAVERFORD,PA 19041
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 02期
关键词：
D O I：
10.1021/j100365a008
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：
Ab initio calculations have been used to locate optimal structures for the ground states of N2, tetrahedral N4, and the probable transition state for the dissociation of N4 to two N2 using a variety of basis sets and Møller-Plesset perturbation theory through fourth order. The energy of formation of N4 from two N2 is calculated to be 814 kJ/mol, and the barrier for the dissociation of N4 through a transition state of D2d symmetry is found to be 315 kJ/mol. © 1990 American Chemical Society.
引用
收藏
页码：526 / 528
页数：3
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