Rate coefficient of CN formation through radiative association: A theoretical study of quantum effects

被引：31

作者：

Antipov, Sergey V. ^{[1
]}

Sjolander, Tobias ^{[1
]}

Nyman, Gunnar ^{[1
]}

Gustafsson, Magnus ^{[1
]}

机构：

[1] Univ Gothenburg, Dept Chem, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 07期

基金：

瑞典研究理事会;

关键词：

association; carbon compounds; reaction kinetics theory; reaction rate constants; HONL-LONDON FACTORS; DIATOMIC-MOLECULES; TRANSITIONS; COLLISIONS;

D O I：

10.1063/1.3196179

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：

Radiative association of CN is simulated using a quantum dynamical as well as a semiclassical approach. A comparison of the resulting energy-resolved cross sections reveals striking quantum effects that are due to shape resonances. These, in turn, arise because of states that are quasibound by the centrifugal barrier. The quantal rate coefficient for temperatures from 40 to 1900 K has been computed using the Breit-Wigner theory to account for the resonances. Comparison with the results obtained by Singh and Andreazza [Astrophys. J. 537, 261 (2000)] shows that the semiclassical method, which completely omits the shape resonances, is accurate to within 25% above room temperature. At lower temperatures the contribution from the shape resonances to the radiative association rate is more significant.

引用

页数：6

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