CHARACTERIZATION OF THE MINIMUM ENERGY PATH FOR CH(X(2)PI)+N2(X(1)SIGMA(G)(+))-]HCN(X(1)SIGMA(+))+N(S-4)

被引：41
|
作者：
WALCH, SP [1 ]
机构：
[1] ELORET INST,PALO ALTO,CA 94303
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(93)89064-O
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：
Previous work by Manaa and Yarkony has characterized the doublet-quartet crossing region for the title reaction. In the present work, the minimum energy pathways for addition of CH(2PI) to N2 on the doublet surface and for dissociation of HCNN to HCN+N(4S) on the quartet surface are characterized using complete active space SCF(CASSCF) and internally contracted CI (ICCI) methods. The doublet-quartet crossing region is found to be separated from reactants by a barrier of almost-equal-to 18 kcal/mol and from products by a barrier of almost-equal-to 23 kcal/mol.
引用
收藏
页码：214 / 218
页数：5
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