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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Rotational Excitation of the CP(X-2 Sigma(+)) Open Shell Molecule Due to Collision with He(S-1)
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Rotational Excitation of the CP(X-2 Sigma(+)) Open Shell Molecule Due to Collision with He(S-1)

机译：CP的旋转激发（x-2 sigma（+））开放壳分子由于与他碰撞（S-1）

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摘要

Phosphorus bearing molecules have been discovered in the circumstellar and interstellar media. Modeling their abundance accurately requires computations of rate coefficients induced by collision with He and H-2 (i.e., the most abundant gaseous components). These calculations may be carried out by first determining highly accurate potential energy surface (PES) and cross sections. In this paper, we present the first PES of the CP(X-2 Sigma(+))-He(S-1) van der Waals collisional complex. The ab initio interaction potential was performed using the explicitly correlated restricted coupled cluster approach with simple, double, and perturbative triple excitation (RCCSD(T)-F12) in connection with the augmented-correlation consistent-polarized valence triple-zeta Gaussian basis set (aug-cc-pVTZ). The potential presents two minima of -18.62 cm(-1) and -18.72 cm(-1). From the PES obtained, we have computed state-to-state excitation cross sections of CP due to collision with He for energies up to 500 cm(-1). Rotational transitions involving the fine-structure levels of the CP molecule were treated with a recoupling technique based on the scattering matrix calculated with the exact quantum mechanical close coupling method. Discussions on the propensity rules between the fine-structure levels were made and we found that the Delta j = Delta N transitions are favored with respect to the Delta j not equal Delta N ones. The data presented in this paper may have a great impact on the accurate determination of the CP abundance in space.
机译：磷轴承分子已被发现在周围和星际介质中。准确地建模它们的丰度需要通过与HE和H-2（即，最丰富的气体组件）碰撞引起的速率系数计算。这些计算可以通过首先确定高度精确的潜在能量表面（PE）和横截面来执行。在本文中，我们介绍了CP的第一个PE（X-2 Sigma（+）） - 他（S-1）范德沃尔斯碰撞复合物。使用具有简单相关的受限耦合的聚类方法来执行AB初始相互作用电位，其简单，双和扰动三重激励（RCCSD（T）-F12）结合增强相关 - 相关 - 偏振价Triple-Zeta Gaussian基础集（ Aug-CC-PVTZ）。该潜力呈现两种-18.62cm（-1）和-18.72cm（-1）。从获得的PE中，由于与高达500厘米（-1）的能量碰撞，我们已经计算了CP的状态到状态励磁横截面。涉及CP分子的细结构水平的旋转转变用基于用精确量子机械紧密耦合方法计算的散射矩阵用剥离矩阵处理。对细结构水平之间的倾向规则进行了讨论，并发现ΔJ=ΔN转换相对于Delta j而不是相等的delta n。本文提出的数据可能对准确确定空间中的CP丰度的准确确定产生了很大的影响。

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