Quantum dynamical study of rotational excitations in SiS (X1Σ+) molecule by H collisions
Quantum dynamical study of rotational excitations in SiS (X1Σ+) molecule by H collisions
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H 碰撞对 SiS (X1Σ+) 分子旋转激发的量子动力学研究
DOI：
10.1016/j.heliyon.2019.e01647
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发表时间：
2019
期刊：
影响因子：
4
通讯作者：
Bhargava Anusuri
中科院分区：
文献类型：
--
作者：
Bhargava Anusuri
准确的速率系数的知识碰撞激发分子的丰富的化学物种，如He，H2和H是重要的模拟星际介质的条件。本文计算了处于基态的SiS分子与H原子碰撞的非弹性转动截面和相应的速率系数。为此，我们计算了H + SiS系统的初始二维（刚性转子）势能面。激发截面是通过数值精确的紧耦合量子力学形式来计算的，直到碰撞能量为2000 cm−1。在5-300 K温度范围内，得到了相应的速率系数。
The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2and H is important in modeling the conditions of interstellar medium. In the present paper, we computed the inelastic rotational cross sections and the corresponding rate coefficients of SiS molecule in its ground vibrational state in collisions with atomic hydrogen, H. We computedab initiotwo-dimensional (rigid-rotor) potential energy surface for the H + SiS system at high accuracy for this purpose. The excitation cross sections are performed by numerically exact close-coupling quantum mechanical formalism up to collision energy of 2000 cm−1. The corresponding rate coefficients are obtained in the temperature range 5–300 K.