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F+H2 COLLISIONS ON 2 ELECTRONIC POTENTIAL-ENERGY SURFACES - QUANTUM-MECHANICAL STUDY OF THE COLLINEAR REACTION
被引:38
作者:
ZIMMERMAN, IH
BAER, M
GEORGE, TF
机构:
[1] SOROKA MED CTR,DEPT THEORET PHYS & APPL MATH,BEER SHEVA,ISRAEL
[2] UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
关键词:
ATOM=(HYPHEN)=MOLECULE COLLISIONS;
FLUORINE;
HYDROGEN;
POTENTIAL ENERGY;
QUANTUM MECHANICS;
D O I:
10.1063/1.438185
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:
Collinear quantum calculations are carried out for reactive F+H2 collisions on two electronic potential energy surfaces. The resulting transmission and reflection probabilities exhibit much greater variation with energy than single-surface studies would lead us to anticipate. Transmission to low-lying product channels is increased by orders of magnitude by the presence of the second surface; however, branching ratios among product states are found to be independent of the initial electronic state of the reactants. These apparently contradictory aspects of the calculation are discussed and a tentative explanation put forward to resolve them. © 1979, American Institute of Physics. All rights reserved.
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页码:4132 / 4138
页数:7
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