Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory.
H/D and C/C vapour pressure isotope effects (VPIEs) in liquid fluoroform (CHF) were studied at the MPW1PW91/6-31 ++ G(d) level of theory. The CHF monomer and CHF molecules surrounded by other CHF molecules in every direction in CHF clusters were used as model molecules of vapour and liquid CHF. Alth...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 3; pp. 193 - 201 |
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| Autores principales: | , , |
| Formato: | Artículo |
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De Gruyter
Mar2017
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=121779201&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 121779201 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Mar2017 vid: 72 iid: 3 pid: 1734 pub: De Gruyter artinfo: ui: 121779201 10.1515/zna-2016-0381 ppf: 193 ppct: 8 formats: tig: atl: Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory. aug: au: Takao Oi Ryota Mitome Satoshi Yanase affil: Faculty of Science and Technology, Sophia University, 7-1 Kioicho, Chiyodaku, Tokyo 102-8554, Japan su: Vapor pressure Isotopes Fluoroform Cluster analysis (Statistics) Fluorine isotopes sug: subj: Vapor pressure Isotopes Fluoroform Cluster analysis (Statistics) Fluorine isotopes keyword: CHF3 Clusters Density Functional Theory Reduced Partition Function Ratio Vapour Pressure Isotope Effects ab: H/D and C/C vapour pressure isotope effects (VPIEs) in liquid fluoroform (CHF) were studied at the MPW1PW91/6-31 ++ G(d) level of theory. The CHF monomer and CHF molecules surrounded by other CHF molecules in every direction in CHF clusters were used as model molecules of vapour and liquid CHF. Although experimental results in which the vapour pressure of liquid CHF is higher than that of liquid CDF and the vapour pressure of liquid CHF is higher than that of liquid CHF between 125 and 212 K were qualitatively reproduced, the present calculations overestimated the H/D VPIE and underestimated the C/C VPIE. Temperature- dependent intermolecular interactions between hydrogen and fluorine atoms of neighbouring molecules were required to explain the temperature dependences of both H/D and C/C VPIEs. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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