对撞能量从 1.4 eV 到冷态时振动激发 NO 的态对态自旋轨道变化对撞动力学。

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry A Pub Date : 2024-11-27 DOI:10.1021/acs.jpca.4c05742
Chatura Perera, Ethan Ross, Junxiang Zou, Hua Guo, Arthur G Suits
{"title":"对撞能量从 1.4 eV 到冷态时振动激发 NO 的态对态自旋轨道变化对撞动力学。","authors":"Chatura Perera, Ethan Ross, Junxiang Zou, Hua Guo, Arthur G Suits","doi":"10.1021/acs.jpca.4c05742","DOIUrl":null,"url":null,"abstract":"<p><p>State-to-state spin-orbit changing collisions of vibrationally excited nitric oxide (NO) with argon (Ar) were studied across a wide collision energy range from 3.5 to 11,200 cm<sup>-1</sup> (0.43 meV to 1.4 eV) using two molecular beam geometries. Stimulated emission pumping (SEP) for precise initial state preparation and velocity map imaging (VMI) for detailed scattering image capture were employed. These methods enable the study of quantum-state-resolved differential cross sections (DCSs) and provide comprehensive insight into the collision dynamics over both quantum and classical regimes. Theoretical predictions using quantum mechanical close-coupling (QMCC) calculations based on high-level coupled cluster (CCSD(T)) and multireference configuration interaction (MRCI) potential energy surfaces (PESs) are compared with experimental results enabling the testing of both repulsive and attractive parts of the PESs. This study highlights the challenges in accurately modeling spin-orbit changing collisions and underscores the importance of precise experimental data for validating theoretical models, thereby advancing our understanding of nonadiabatic collision dynamics.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"State-to-State Spin-Orbit Changing Collision Dynamics of Vibrationally Excited NO at Collision Energies from 1.4 eV to the Cold Regime.\",\"authors\":\"Chatura Perera, Ethan Ross, Junxiang Zou, Hua Guo, Arthur G Suits\",\"doi\":\"10.1021/acs.jpca.4c05742\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>State-to-state spin-orbit changing collisions of vibrationally excited nitric oxide (NO) with argon (Ar) were studied across a wide collision energy range from 3.5 to 11,200 cm<sup>-1</sup> (0.43 meV to 1.4 eV) using two molecular beam geometries. Stimulated emission pumping (SEP) for precise initial state preparation and velocity map imaging (VMI) for detailed scattering image capture were employed. These methods enable the study of quantum-state-resolved differential cross sections (DCSs) and provide comprehensive insight into the collision dynamics over both quantum and classical regimes. Theoretical predictions using quantum mechanical close-coupling (QMCC) calculations based on high-level coupled cluster (CCSD(T)) and multireference configuration interaction (MRCI) potential energy surfaces (PESs) are compared with experimental results enabling the testing of both repulsive and attractive parts of the PESs. This study highlights the challenges in accurately modeling spin-orbit changing collisions and underscores the importance of precise experimental data for validating theoretical models, thereby advancing our understanding of nonadiabatic collision dynamics.</p>\",\"PeriodicalId\":59,\"journal\":{\"name\":\"The Journal of Physical Chemistry A\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-11-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry A\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpca.4c05742\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c05742","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

利用两种分子束几何结构,研究了振动激发的一氧化氮(NO)与氩气(Ar)在 3.5 至 11,200 cm-1 (0.43 meV 至 1.4 eV)宽碰撞能量范围内的态对态自旋轨道变化碰撞。采用了用于精确初始态制备的受激发射泵浦(SEP)和用于详细散射图像捕捉的速度图成像(VMI)。通过这些方法可以研究量子态分辨的微分截面(DCS),并对量子态和经典态的碰撞动力学有全面的了解。利用基于高水平耦合簇(CCSD(T))和多参量构型相互作用(MRCI)势能面(PES)的量子力学紧密耦合(QMCC)计算进行的理论预测与实验结果进行了比较,从而检验了 PES 的排斥和吸引部分。这项研究凸显了自旋轨道变化碰撞精确建模的挑战,强调了精确实验数据对验证理论模型的重要性,从而推进了我们对非绝热碰撞动力学的理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
State-to-State Spin-Orbit Changing Collision Dynamics of Vibrationally Excited NO at Collision Energies from 1.4 eV to the Cold Regime.

State-to-state spin-orbit changing collisions of vibrationally excited nitric oxide (NO) with argon (Ar) were studied across a wide collision energy range from 3.5 to 11,200 cm-1 (0.43 meV to 1.4 eV) using two molecular beam geometries. Stimulated emission pumping (SEP) for precise initial state preparation and velocity map imaging (VMI) for detailed scattering image capture were employed. These methods enable the study of quantum-state-resolved differential cross sections (DCSs) and provide comprehensive insight into the collision dynamics over both quantum and classical regimes. Theoretical predictions using quantum mechanical close-coupling (QMCC) calculations based on high-level coupled cluster (CCSD(T)) and multireference configuration interaction (MRCI) potential energy surfaces (PESs) are compared with experimental results enabling the testing of both repulsive and attractive parts of the PESs. This study highlights the challenges in accurately modeling spin-orbit changing collisions and underscores the importance of precise experimental data for validating theoretical models, thereby advancing our understanding of nonadiabatic collision dynamics.

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
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
期刊最新文献
Real-Time CASSCF (Ehrenfest) Modeling of Electron Dynamics in Organic Semiconductors. Dynamics Reaction Paths Driven by Quantum Coherences. Application to a Radical Organic Semiconductor. State-to-State Spin-Orbit Changing Collision Dynamics of Vibrationally Excited NO at Collision Energies from 1.4 eV to the Cold Regime. Accurate Structure and Spectroscopic Properties of Azulene and Its Derivatives by Means of Pisa Composite Schemes and Vibrational Perturbation Theory to Second Order. Kinetic Study of the Reactions of Ground State Atomic Carbon and Oxygen with Nitrogen Dioxide over the 50-296 K Temperature Range. Kinetics and Mechanism of the Thermal Isomerization of Cyclopropane to Propene: A Comprehensive Theoretical Study.
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1