论文标题

对HCO+和HE系统的改进研究:相互作用潜力,碰撞放松和压力扩大

An improved study of HCO+ and He system: interaction potential, collisional relaxation and pressure broadening

论文作者

Tonolo, F., Bizzocchi, L., Melosso, M., Lique, F., Dore, L., Barone, V., Puzzarini, C.

论文摘要

鉴于其在星际气体中的存在,HCO+离子的化学和反应性需要特别注意。该离子与星际介质中最丰富的扰动物种之间的最新碰撞数据是至关重要的资源,可以从天文观测中得出其分子丰度的可靠值。这项工作旨在为HCO+和HE碰撞系统提供改进的散射参数。我们已经测试了明确相关的耦合群集方法的准确性,以映射原子离子系统的短距离和远程多维势能表面。通过与实验得出的结合态光谱参数的比较,已经获得了用于计算电位孔的方法的验证。最后,通过求解密切耦合散射方程,我们为HCO+的前六个旋转跃迁以及在5-100 K温度间隔中的无弹性状态过渡速率以及无弹性状态对状态的过渡速率的压力扩大和移位系数。

In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species in the interstellar medium is a critical resource in order to derive reliable values of its molecular abundance from astronomical observations. This work intends to provide improved scattering parameters for the HCO+ and He collisional system. We have tested the accuracy of explicitly correlated coupled-cluster methods for mapping the short- and long-range multi-dimensional potential energy surface of atom-ion systems. A validation of the methodology employed for the calculation of the potential well has been obtained from the comparison with experimentally derived bound-state spectroscopic parameters. Finally, by solving the close-coupling scattering equations, we have derived the pressure broadening and shift coefficients for the first six rotational transitions of HCO+ as well as inelastic state-to-state transition rates up to j = 5 in the 5-100 K temperature interval.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源