Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms.
Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms.
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DOI：
10.1063/1.3653983
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发表时间：
2011-11
期刊：
影响因子：
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通讯作者：
J. Loreau;Peng Zhang;A. Dalgarno
中科院分区：
文献类型：
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作者：
J. Loreau;Peng Zhang;A. Dalgarno
本文对钠原子对氮分子的旋转激发进行了量子研究。我们提出了二维势能面的NaN(2)配合物，N(2)分子作为一个刚性转子。用单激发、双激发和微扰三重激发（UCCSD(T)）下的自旋不受限制耦合簇法计算了相互作用势。电位的远程部分由Na和N(2)的动态电偶极极化率构成。在5cm（-1）和1500cm（-1）之间，使用紧密耦合方法计算了旋转弹性和非弹性跃迁的总截面、微分截面和动量传递截面。在100 ~ 300 K温度范围内计算了Na-N(2)在中间层发生碰撞的条件下的碰撞速率系数和动量传递速率系数。
A quantal study of the rotational excitation of nitrogen molecules by sodium atoms is carried out. We present the two-dimensional potential energy surface of the NaN(2) complex, with the N(2) molecule treated as a rigid rotor. The interaction potential is computed using the spin unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)). The long-range part of the potential is constructed from the dynamic electric dipole polarizabilities of Na and N(2). The total, differential, and momentum transfer cross sections for rotationally elastic and inelastic transitions are calculated using the close-coupling approach for energies between 5 cm(-1) and 1500 cm(-1). The collisional and momentum transfer rate coefficients are calculated for temperatures between 100 K and 300 K, corresponding to the conditions under which Na-N(2) collisions occur in the mesosphere.