{"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}
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.
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.