基于平均偶极取向理论将离子中性反应碰撞模型 DNT+ 扩展至极性分子

K. Denpoh, Taiki Kato, Masaaki Matsukuma
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引用次数: 0

摘要

离子中性反应碰撞模型 DNT+ 可生成原子和非极性分子的全面离子中性碰撞截面(CS)数据集,现已扩展到极性分子。该扩展基于平均偶极取向(ADO)理论,该理论在朗格文-哈塞 CS 中增加了偶极矩。此外,针对短程反应碰撞的 ADO CS 被刚性核心覆盖,以纳入长程弹性碰撞和电荷交换碰撞。DNT+ 的改进版,即 DNT+DM 被应用于气相 H2O+-H2O 和低能 CF3+-CO 碰撞,以验证其有效性。使用 DNT+DM 的这些碰撞的横截面(CS)与文献数据显示出良好的一致性,证明 DNT+DM 在一定程度上是有效的。要使预测的 CS 更准确,还需要离子群分析和测量的帮助。
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Extension of ion-neutral reactive collision model DNT+ to polar molecules based on average dipole orientation theory
The ion-neutral reactive collision model DNT+, which generates comprehensive ion-neutral collision cross section (CS) data sets for atoms and nonpolar molecules, has been extended to polar molecules. The extension is based on the average dipole orientation (ADO) theory, which adds the dipole moment to Langevin–Hassé CS. Furthermore, the ADO CS for short-range reactive collisions is covered with a rigid core to incorporate long-range elastic and charge-exchange collisions. The modified version of DNT+, i.e., DNT+DM, is applied to gas-phase H2O+–H2O and low-energy CF3+–CO collisions for its validation. The cross sections (CSs) for those collisions using DNT+DM show good agreement with literature data, proving that DNT+DM is valid to some extent. Help with ion swarm analyses and measurements is needed to make the predicted CSs more accurate.
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