{"title":"Computer simulation of the molecular dynamics of liquid dichloro methane","authors":"M.W. Evans, M. Ferrario","doi":"10.1016/0378-4487(82)80031-9","DOIUrl":null,"url":null,"abstract":"<div><p>The molecular dynamics of CH<sub>2</sub>Cl<sub>2</sub> in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 × 3 and 5 × 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic results show that the 5 × 5 potential is the more accurate. The effect of adding charges is significant but not pronounced. For example the simulated far infra-red spectrum looks 15% more like the real thing after an attempt has been made to include charge-charge electrodynamics. It is clear, however, that a better representation of the intermolecular pair potential of CH<sub>2</sub>Cl<sub>2</sub> is needed to match the far infra-red results, and this can probably be obtained by measurements of the second <span><math><mtext>dielectric</mtext></math></span> virial of CH<sub>2</sub>Cl<sub>2</sub> over a sufficient temperature range. A coordinated experimental effort is needed to test the wide-range of simulated spectra now available for the asymmetric top CH<sub>2</sub>Cl<sub>2</sub>.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"24 2","pages":"Pages 75-105"},"PeriodicalIF":0.0000,"publicationDate":"1982-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80031-9","citationCount":"8","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Molecular Relaxation and Interaction Processes","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378448782800319","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 8
Abstract
The molecular dynamics of CH2Cl2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 × 3 and 5 × 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic results show that the 5 × 5 potential is the more accurate. The effect of adding charges is significant but not pronounced. For example the simulated far infra-red spectrum looks 15% more like the real thing after an attempt has been made to include charge-charge electrodynamics. It is clear, however, that a better representation of the intermolecular pair potential of CH2Cl2 is needed to match the far infra-red results, and this can probably be obtained by measurements of the second virial of CH2Cl2 over a sufficient temperature range. A coordinated experimental effort is needed to test the wide-range of simulated spectra now available for the asymmetric top CH2Cl2.