Toumi Insaf, Yazidi Ounaies, Najar Faouzi
Laboratoire de Spectroscopie Atomique, Moléculaire et Application, Faculté des Sciences, Université Tunis El Manar Tunis 2092 Tunisia.
Institut Préparatoire aux Etudes d'Ingénieurs de Tunis El Manar, Université de Tunis El Manar Tunis 2092 Tunisia.
RSC Adv. 2021 Apr 13;11(22):13579-13584. doi: 10.1039/d1ra00519g. eCollection 2021 Apr 7.
The discovery of anions in the interstellar medium has shown that they are very reactive species. This gave them great importance in the modeling of the chemical and astrophysical evolution of the interstellar medium. The detection of the first anion CH followed by the other anions CH, CH and CN in the interstellar medium has encouraged research on other detectable anions. The CH anion was observed for the first time in the circumstellar envelope of IRC+10216 and in TMC-1. In these cold and low-density regions, precise modeling of the chemical and physical conditions of the observed emission lines requires knowledge of the radiative and collisional excitation rates. We present here the first new two-dimensional Potential Energy Surface (PES) for CH-H interaction. Rotational excitation of the anion by collision with -H( = 0) is investigated. The PES is obtained in the super-molecular approach based on a single and double excitation coupled cluster method with perturbative contributions from triple excitations (CCSD(T)). In all our calculations, all atoms were described using the augmented correlation-consistent triple zeta (aug-cc-pVTZ) basis sets and bond f unctions. Fully-quantum close-coupling calculations of inelastic integral cross sections are done on a grid of collision energies large enough to ensure converged state-to-state rate coefficients for the 16 first rotational levels of CH and for temperatures ranging from 5 to 120 K. For this collisional system, rate coefficients exhibit a strong propensity in favor of even Δ transitions.
星际介质中阴离子的发现表明它们是非常活泼的物种。这使得它们在星际介质化学和天体物理演化的建模中具有重要意义。在星际介质中首次检测到阴离子CH,随后又检测到其他阴离子CH、CH和CN,这激发了对其他可检测阴离子的研究。CH阴离子首次在IRC+10216的星周包层和TMC-1中被观测到。在这些寒冷且低密度的区域,对观测到的发射线的化学和物理条件进行精确建模需要了解辐射和碰撞激发率。我们在此展示了首个新的CH-H相互作用二维势能面(PES)。研究了阴离子与-H( = 0)碰撞时的转动激发。该PES是基于单双激发耦合簇方法并包含三激发微扰贡献(CCSD(T))的超分子方法获得的。在我们所有的计算中,所有原子均使用增强相关一致三重ζ(aug-cc-pVTZ)基组和键函数进行描述。在足够大的碰撞能量网格上进行了非弹性积分截面的全量子密耦计算,以确保对于CH的前16个转动能级以及5至120 K的温度范围,态-态速率系数收敛。对于这个碰撞系统,速率系数表现出强烈的倾向,有利于偶数Δ跃迁。