Scattering of NH3 and ND3 with rare gas atoms at low collision energy.
Scattering of NH3 and ND3 with rare gas atoms at low collision energy.
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NH3 和 ND3 与稀有气体原子在低碰撞能量下的散射。
DOI：
10.1063/1.4935259
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
A. Avoird
中科院分区：
文献类型：
--
作者：
J. Loreau;A. Avoird
我们提出了NH3和ND3与稀有气体原子（He, Ne, Ar, Kr, Xe）在低能下的弹性和旋转非弹性碰撞的理论研究。量子紧密耦合计算已经在0.001到300 cm（-1）之间进行。我们关注的碰撞中，NH3最初处于j = 1, k = 1的反转重态的上部状态，这在实验环境中是最相关的，因为它可以被静电捕获和斯塔克减速。我们讨论了在弹性和非弹性截面上共振的存在，以及沿稀有气系的非弹性截面的变化趋势，以及NH3和ND3作为碰撞伙伴的差异。我们还证明了明确考虑NH3的伞（反转）运动的重要性，以便在低碰撞能量下获得准确的散射截面。最后，我们探讨了用冷或超冷稀有气体原子对氨进行共感冷却的可能性。我们表明，一些系统在冷状态下表现出较大的弹性和非弹性截面比，这对交感冷却实验有希望。紧密耦合计算是基于先前报道的NH3-He和NH3-Ar的从头算势能面，以及氨与Ne， Kr和Xe相互作用的新的四维势能面，这些势能面是使用耦合簇方法和大基集计算的。我们比较了氨与各种稀有气体原子相互作用所对应的势能面性质。
We present a theoretical study of elastic and rotationally inelastic collisions of NH3 and ND3 with rare gas atoms (He, Ne, Ar, Kr, Xe) at low energy. Quantum close-coupling calculations have been performed for energies between 0.001 and 300 cm(-1). We focus on collisions in which NH3 is initially in the upper state of the inversion doublet with j = 1, k = 1, which is the most relevant in an experimental context as it can be trapped electrostatically and Stark-decelerated. We discuss the presence of resonances in the elastic and inelastic cross sections, as well as the trends in the inelastic cross sections along the rare gas series and the differences between NH3 and ND3 as a colliding partner. We also demonstrate the importance of explicitly taking into account the umbrella (inversion) motion of NH3 in order to obtain accurate scattering cross sections at low collision energy. Finally, we investigate the possibility of sympathetic cooling of ammonia using cold or ultracold rare gas atoms. We show that some systems exhibit a large ratio of elastic to inelastic cross sections in the cold regime, which is promising for sympathetic cooling experiments. The close-coupling calculations are based on previously reported ab initio potential energy surfaces for NH3-He and NH3-Ar, as well as on new, four-dimensional, potential energy surfaces for the interaction of ammonia with Ne, Kr, and Xe, which were computed using the coupled-cluster method and large basis sets. We compare the properties of the potential energy surfaces corresponding to the interaction of ammonia with the various rare gas atoms.
电场对毫开温度下原子-分子碰撞的巨大影响。
影响因子：
8.6
作者：
Parazzoli LP
通讯作者：
Parazzoli LP
通过与超冷稀有气体原子碰撞进行交感冷却，以及光学斯塔克减速的最新进展。
影响因子：
3.4
作者：
Barker PF
通讯作者：
Barker PF
捕获冷基态氩原子。
影响因子：
8.6
作者：
Edmunds PD
通讯作者：
Edmunds PD