Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations,Physical Chemistry Chemical Physics

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Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-09-25 00:00:00 , DOI: 10.1039/c7cp05605b
François Lique _{1,

2,

3,

4} , Izaskun Jiménez-Serra _{5,

6,

7,

8,

9} , Serena Viti _{9,

10,

11,

12} , Sarantos Marinakis _{7,

8,

9,

13,

14}

Affiliation

We present the first ab initio potential energy surfaces (PESs) for the PO(X²Π)–He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO–He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.

中文翻译：

星际PO的碰撞激发（X ² Π）由何：新的从头算势能面和散射计算

我们呈现第一从头势能面（的PES）为PO（X ² Π） -他范德华系统。使用具有单，双和扰动三重激发[UCCSD（T）]的开壳部分自旋限制耦合簇方法获得PES。使用了增强的相关一致的极化价三元组（aug-cc-pVTZ）基础集，并通过中间键功能进行了补充。使用新的PES计算PO-He碰撞中旋转激发的积分和微分截面，并将其与相似系统中的结果进行比较。最后，我们的工作提出了该系统的第一个超精细分辨截面，这是在天体物理环境中进行精确建模所必需的。

更新日期：2017-09-25

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