期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 107, 期 29, 页码 12782-12785出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1006910107
关键词
chemical reaction dynamics; cross section; potential energy surface; quantum scattering; crossed molecular beam equipment
资金
- Chinese Academy of Sciences
- National Natural Science Foundation of China
- Ministry of Science and Technology
- Ministry of Education, Singapore
- National Science Foundation
- Australian Research Council
Crossed molecular beam experiments and accurate quantum scattering calculations have been carried out for the polyatomic H + CD4 -> HD + CD3 reaction. Unprecedented agreement has been achieved between theory and experiments on the energy dependence of the integral cross section in a wide collision energy region that first rises and then falls considerably as the collision energy increases far over the reaction barrier for this simple hydrogen abstraction reaction. Detailed theoretical analysis shows that at collision energies far above the barrier the incoming H-atom moves so quickly that the heavier D-atom on CD4 cannot concertedly follow it to form the HD product, resulting in the decline of reactivity with the increase of collision energy. We propose that this is also the very mechanism, operating in many abstraction reactions, which causes the differential cross section in the backward direction to decrease substantially or even vanish at collision energies far above the barrier height.
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