液体CH2Cl2的相关时间

M.W. Evans, M. Ferrario
{"title":"液体CH2Cl2的相关时间","authors":"M.W. Evans,&nbsp;M. Ferrario","doi":"10.1016/0378-4487(82)80066-6","DOIUrl":null,"url":null,"abstract":"<div><p>The overall consistency of experimentally available correlation times for liquid CH<sub>2</sub>Cl<sub>2</sub> is tested with the aid of a new computer simulation at 293K lbar, using a 5 × 5 Lennard-Jones atom-atom potential with charges situated at the atomic sites. The various N.M.R. correlation times and the dielectric relaxation time are satisfactorily in line with the computer simulation. The infra-red correlation time reported by van Konynenberg and Steele is consistent with the simulation, but those reported by Rothschild are over 100 too short. The correlation time from depolarised Rayleigh scattering is over 3 times longer than the simulation result, and the neutron-scattering correlation time of Brier and Perry is about 100. shorter. The computer simulation reproduces the far infra-red spectrum of liquid CH<sub>2</sub>Cl<sub>2</sub> fairly well and is therefore considered to be reliable.</p><p>A coordinated project, such as the EMLG Delta Project is needed to improve the overall consistency of these basic features of liquid phase molecular dynamics, exemplified by liquid CH<sub>2</sub>Cl<sub>2</sub>.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"23 2","pages":"Pages 113-117"},"PeriodicalIF":0.0000,"publicationDate":"1982-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80066-6","citationCount":"3","resultStr":"{\"title\":\"Correlation times for liquid CH2Cl2\",\"authors\":\"M.W. Evans,&nbsp;M. Ferrario\",\"doi\":\"10.1016/0378-4487(82)80066-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The overall consistency of experimentally available correlation times for liquid CH<sub>2</sub>Cl<sub>2</sub> is tested with the aid of a new computer simulation at 293K lbar, using a 5 × 5 Lennard-Jones atom-atom potential with charges situated at the atomic sites. The various N.M.R. correlation times and the dielectric relaxation time are satisfactorily in line with the computer simulation. The infra-red correlation time reported by van Konynenberg and Steele is consistent with the simulation, but those reported by Rothschild are over 100 too short. The correlation time from depolarised Rayleigh scattering is over 3 times longer than the simulation result, and the neutron-scattering correlation time of Brier and Perry is about 100. shorter. The computer simulation reproduces the far infra-red spectrum of liquid CH<sub>2</sub>Cl<sub>2</sub> fairly well and is therefore considered to be reliable.</p><p>A coordinated project, such as the EMLG Delta Project is needed to improve the overall consistency of these basic features of liquid phase molecular dynamics, exemplified by liquid CH<sub>2</sub>Cl<sub>2</sub>.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":\"23 2\",\"pages\":\"Pages 113-117\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1982-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(82)80066-6\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448782800666\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Molecular Relaxation and Interaction Processes","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378448782800666","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 3

摘要

利用5 × 5的Lennard-Jones原子-原子势,在293K lbar的温度下测试了液态CH2Cl2的实验相关时间的总体一致性。各种核磁共振相关时间和介电弛豫时间与计算机模拟结果吻合较好。van Konynenberg和Steele报道的红外相关时间与模拟结果一致,但Rothschild报道的相关时间短了100以上。去极化瑞利散射的相关时间比模拟结果长3倍以上,Brier和Perry的中子散射相关时间约为100。短。计算机模拟相当好地再现了液态CH2Cl2的远红外光谱,因此被认为是可靠的。需要一个协调的项目,如EMLG Delta项目,以提高液相分子动力学的这些基本特征的总体一致性,例如液体CH2Cl2。
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
Correlation times for liquid CH2Cl2

The overall consistency of experimentally available correlation times for liquid CH2Cl2 is tested with the aid of a new computer simulation at 293K lbar, using a 5 × 5 Lennard-Jones atom-atom potential with charges situated at the atomic sites. The various N.M.R. correlation times and the dielectric relaxation time are satisfactorily in line with the computer simulation. The infra-red correlation time reported by van Konynenberg and Steele is consistent with the simulation, but those reported by Rothschild are over 100 too short. The correlation time from depolarised Rayleigh scattering is over 3 times longer than the simulation result, and the neutron-scattering correlation time of Brier and Perry is about 100. shorter. The computer simulation reproduces the far infra-red spectrum of liquid CH2Cl2 fairly well and is therefore considered to be reliable.

A coordinated project, such as the EMLG Delta Project is needed to improve the overall consistency of these basic features of liquid phase molecular dynamics, exemplified by liquid CH2Cl2.

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
自引率
0.00%
发文量
0
期刊最新文献
Editorial Ab initio SCF-MO study of hydrogen bonding in benzene…HF C-13 magnetic relaxation rates and H-1 and C-13 paramagnetic shifts of Co(II) complex of dopamine The study of self-diffusion in liquids by means of NMR Structure of molecular and ionic H-bonded complexes of Hexamethylphosphortriamide by low temperature NMR in freon solution
×
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