与惰性气体原子碰撞的亚稳态甲烷二聚体:基于经典轨迹方法的研究

IF 1.4 4区 化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
S. V. Ivanov
{"title":"与惰性气体原子碰撞的亚稳态甲烷二聚体:基于经典轨迹方法的研究","authors":"S. V. Ivanov","doi":"10.1134/S1990793124700830","DOIUrl":null,"url":null,"abstract":"<p>The formation of collision complexes, also called quasi-complexes (QCs), metastable dimers, or Feshbach resonances, is studied for CH<sub>4</sub>–He, Ne, and Ar systems by the method of classical trajectories. The calculations use exact 3D classical Hamilton equations in the action–angle variables and nonempirical surfaces of the interaction’s potential energy. The collision parameters are selected by the Monte Carlo method. A statistical analysis of the QC parameters is performed. It is shown that QCs can be both short-lived and long-lived and are characterized by a variety of interparticle separations. Among the total number of collisions, the fraction of QCs increases rapidly with a decrease in temperature. Formulas are given that reveal the contribution of QCs to the cross sections of the rotational <i>RT</i>-relaxation of CH<sub>4</sub>. It is shown that in the methane mixtures considered the <i>RT</i>-relaxation in QC-type collisions is much more effective than in ordinary inelastic collisions.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"18 5","pages":"1227 - 1240"},"PeriodicalIF":1.4000,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Metastable Methane Dimers in Collisions with Inert Gas Atoms: Study According to the Method of Classical Trajectories\",\"authors\":\"S. V. Ivanov\",\"doi\":\"10.1134/S1990793124700830\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The formation of collision complexes, also called quasi-complexes (QCs), metastable dimers, or Feshbach resonances, is studied for CH<sub>4</sub>–He, Ne, and Ar systems by the method of classical trajectories. The calculations use exact 3D classical Hamilton equations in the action–angle variables and nonempirical surfaces of the interaction’s potential energy. The collision parameters are selected by the Monte Carlo method. A statistical analysis of the QC parameters is performed. It is shown that QCs can be both short-lived and long-lived and are characterized by a variety of interparticle separations. Among the total number of collisions, the fraction of QCs increases rapidly with a decrease in temperature. Formulas are given that reveal the contribution of QCs to the cross sections of the rotational <i>RT</i>-relaxation of CH<sub>4</sub>. It is shown that in the methane mixtures considered the <i>RT</i>-relaxation in QC-type collisions is much more effective than in ordinary inelastic collisions.</p>\",\"PeriodicalId\":768,\"journal\":{\"name\":\"Russian Journal of Physical Chemistry B\",\"volume\":\"18 5\",\"pages\":\"1227 - 1240\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-12-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Journal of Physical Chemistry B\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S1990793124700830\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry B","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S1990793124700830","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0

摘要

用经典轨迹方法研究了CH4-He、Ne和Ar体系中碰撞配合物,也称为准配合物(QCs)、亚稳二聚体或Feshbach共振的形成。计算使用精确的三维经典汉密尔顿方程来计算作用角变量和相互作用势能的非经验曲面。采用蒙特卡罗方法选择碰撞参数。对QC参数进行了统计分析。结果表明,质谱仪可以是短寿命的,也可以是长寿命的,并具有多种粒子间分离的特征。在总碰撞次数中,qc的比例随着温度的降低而迅速增加。给出了QCs对CH4旋转rt弛豫截面的贡献公式。结果表明,在考虑的甲烷混合物中,qc型碰撞中的rt -弛豫比普通非弹性碰撞中的rt -弛豫有效得多。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Metastable Methane Dimers in Collisions with Inert Gas Atoms: Study According to the Method of Classical Trajectories

Metastable Methane Dimers in Collisions with Inert Gas Atoms: Study According to the Method of Classical Trajectories

The formation of collision complexes, also called quasi-complexes (QCs), metastable dimers, or Feshbach resonances, is studied for CH4–He, Ne, and Ar systems by the method of classical trajectories. The calculations use exact 3D classical Hamilton equations in the action–angle variables and nonempirical surfaces of the interaction’s potential energy. The collision parameters are selected by the Monte Carlo method. A statistical analysis of the QC parameters is performed. It is shown that QCs can be both short-lived and long-lived and are characterized by a variety of interparticle separations. Among the total number of collisions, the fraction of QCs increases rapidly with a decrease in temperature. Formulas are given that reveal the contribution of QCs to the cross sections of the rotational RT-relaxation of CH4. It is shown that in the methane mixtures considered the RT-relaxation in QC-type collisions is much more effective than in ordinary inelastic collisions.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Russian Journal of Physical Chemistry B
Russian Journal of Physical Chemistry B 化学-物理:原子、分子和化学物理
CiteScore
2.20
自引率
71.40%
发文量
106
审稿时长
4-8 weeks
期刊介绍: Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信