Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory-Reference-Cited by-同舟云学术

Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory

Published:2017-01-11 Issue:3 Volume:72 Page:193-200
ISSN:1865-7109
Container-title:Zeitschrift für Naturforschung A
language:en
Short-container-title:

Author:

Oi Takao¹^ORCID,Mitome Ryota¹,Yanase Satoshi¹

Affiliation:

1. Faculty of Science and Technology, Sophia University, 7-1 Kioicho, Chiyodaku, Tokyo 102-8554, Japan

Abstract

Abstract H/D and 12C/13C vapour pressure isotope effects (VPIEs) in liquid fluoroform (CHF3) were studied at the MPW1PW91/6-31 ++ G(d) level of theory. The CHF3 monomer and CHF3 molecules surrounded by other CHF3 molecules in every direction in CHF3 clusters were used as model molecules of vapour and liquid CHF3. Although experimental results in which the vapour pressure of liquid 12CHF3 is higher than that of liquid 12CDF3 and the vapour pressure of liquid 13CHF3 is higher than that of liquid 12CHF3 between 125 and 212 K were qualitatively reproduced, the present calculations overestimated the H/D VPIE and underestimated the 12C/13C 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 12C/13C VPIEs.

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

Link

https://www.degruyter.com/document/doi/10.1515/zna-2016-0381/pdf

Reference29 articles.

1. J. Bigeleisen, J. Chem. Phys. 34, 1485 (1961).

2. M. J. Stern, W. A. Van Hook, and M. Wolfsberg, J. Chem. Phys. 39, 3179 (1963).

3. J. Bigeleisen and M. G. Mayer, J. Chem. Phys. 15, 261 (1947).

4. T. Oi and A. Otsubo, J. Nucl. Sci. Technol. 47, 323 (2010).

5. T. Oi and A. Otsubo, Z. Naturforsch. 66a, 242 (2011).

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