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Scattering of NH3 and ND3 with rare gas atoms at low collision energy

机译:低碰撞能量下稀有气体原子对NH3和ND3的散射

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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. (C) 2015 AIP Publishing LLC.
机译:我们提出了NH3和ND3与稀有气体原子(He,Ne,Ar,Kr,Xe)在低能量下发生弹性和旋转非弹性碰撞的理论研究。已对0.001至300 cm(-1)之间的能量执行了量子紧密耦合计算。我们关注的碰撞中,NH3最初处于反型二重态的较高状态,其j = 1,k = 1,这在实验中是最相关的,因为它可以被静电捕获并发生Stark减速。我们讨论了在弹性和非弹性截面中共振的存在,以及沿着稀有气体序列的非弹性截面中的趋势以及作为碰撞伴侣的NH3和ND3之间的差异。我们还证明了明确考虑到NH3的伞形(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,我们研究了使用冷的或超冷的稀有气体原子进行氨气同感冷却的可能性。我们表明,某些系统在冷态下表现出很大的弹性与非弹性横截面比率,这对有同情心的冷却实验很有希望。紧密耦合计算基于先前报道的NH3 He和NH3Ar的从头算势能面,以及基于氨与Ne,Kr和Xe相互作用的新的二维势能面。使用耦合聚类方法和大基集进行计算。我们比较了对应于氨与各种稀有气体原子相互作用的势能表面的性质。 (C)2015 AIP Publishing LLC。

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