The reactions Al(P-2)+H-2->AlH2(1(2)A',2(2)A')->AlH2(X(2)A(1)) or AlH(X-1 Sigma(+))+H: Unusual conical intersections and possible nonadiabatic recrossing

被引:58
作者
Chaban, G
Gordon, MS
Yarkony, DR
机构
[1] IOWA STATE UNIV,DEPT CHEM,AMES,IA 50011
[2] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
关键词
D O I
10.1021/jp971612h
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
The energies and derivative couplings are computed in the vicinity of the 1(2)A'-2(2)A' seam of conical intersections for AlH2. It is shown that the reaction path for the decomposition of excited vibrational levels of AlH2(X(2)A(1)) to Al + H-2 passes quite close to the minimum energy crossing point (MECP), the minimum energy point on the seam of conical intersections. Near the MECP the seam of conical intersections exhibits an unusual trifurcation with a C-2v portion dividing into a branch that preserves C-2v symmetry and two symmetry equivalent branches that have only C-s symmetry.
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页码:7953 / 7959
页数:7
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