Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction

被引：0

作者：

Georgievskii, Yuri ^{[1
]}

Klippenstein, Stephen J. ^{[1
]}

机构：

[1] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA

来源：

MOLECULAR UNIVERSE | 2011年 / 280期

关键词：

TRANSITION-STATE THEORY;

D O I：

10.1017/S1743921311025129

中图分类号：

P1 [天文学];

学科分类号：

0704 ;

摘要：

An accurate knowledge of the long-range interaction potential for the ground and first few excited electronic states is needed for quantitative prediction of the rate coefficients for astrochemical reactions at low temperatures. Some reactions important for astrochemical modeling include an open-shell atom as one of the fragments. Due to the interplay between the spin-orbit and quadrupole interactions such reactions require a special treatment. In this paper we derive the general expressions for the energy levels for such systems, apply them to the C2H((2)Sigma(+)) + O(P-3) reaction, and compare the results with ab initio calculations.

引用

页码：372 / 382

页数：11