Vibrational transitions, induced by collisions between rare-gas atoms and molecules, play a key role in many problems of interest in physics and chemistry. A theoretical investigation of the translation-to-vibration (T-V) energy transfer process in argon atom and sulfur dioxide molecule collisions is presented here. For such a purpose, the framework of the quasi-classical trajectory (QCT) methodology was followed over the range of translational energies 2 ≤ E_tr/kcal mol⁻¹ ≤ 100. A new realistic potential energy surface (PES) for the ArSO₂ system was developed using pairwise addition for the four-body energy term within the double many-body expansion. The topological features of the obtained function are compared with a previous one reported by Hippler et al. [J. Phys. Chem. 90, 6158 (1986)]. To test the accuracy of the PES, additional coupled cluster singles and doubles method with a perturbative contribution of connected triples calculations were carried out for the global minimum configuration. From dynamical calculations, the cross sections for the T-V excitation process indicate a barrier-type mechanism due to strong repulsive interactions between SO₂ molecules and the Ar atom. Corrections to zero-point energy leakage in QCT were carried out using vibrational energy quantum mechanical threshold of the complex and variations. Rate coefficients and cross sections are calculated for some vibrational transitions using pseudo-quantization approaches of the vibrational energy of products. Main attributes of the title molecular collision are discussed and compared with available information in the literature.

中文翻译：

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Ar（1S）+ SO2（X̃1A'）碰撞中能量转移的理论研究：振动跃迁的横截面和速率系数

由稀有气体原子和分子之间的碰撞引起的振动跃迁在许多物理和化学感兴趣的问题中起着关键作用。本文介绍了在氩原子和二氧化硫分子碰撞中转化为振动（TV）的能量转移过程的理论研究。对于这样的目的，准经典轨迹（QCT）方法的框架，随后在平移能量范围2≤ë _TR /千卡摩尔^-1的ARSO≤100.一种新的现实势能表面（PES）₂该系统是使用成对加法在双多体扩展中为四体能量项开发的。将获得的函数的拓扑特征与Hippler报告的先前拓扑特征进行比较等。[J. 物理 化学 90，6158（1986）]。为了测试PES的准确性，针对全局最小配置，执行了附加的耦合簇单打和双打方法，该方法具有连接的三重计算的微扰作用。根据动力学计算，由于SO ₂之间的强烈排斥相互作用，TV激发过程的横截面表明了一种势垒型机制。分子和Ar原子。使用复合物和变量的振动能量量子力学阈值对QCT中的零点能量泄漏进行了校正。使用产品振动能的伪量化方法，对某些振动跃迁计算速率系数和横截面。标题分子碰撞的主要属性进行了讨论，并与文献中的可用信息进行了比较。