University of Surrey

Test tubes in the lab Research in the ATI Dance Research

The structures and properties of tetrafluoromethane, hexafluoroethane, and octafluoropropane using the aimpro density functional program

Zoellner, RW, Latham, CD, Goss, JP, Golden, WG, Jones, R and Briddon, PR (2003) The structures and properties of tetrafluoromethane, hexafluoroethane, and octafluoropropane using the aimpro density functional program Journal of Fluorine Chemistry, 121 (2). pp. 193-199.

Full text not available from this repository.

Abstract

The AIMPRO density functional program was used to calculate the structures and properties of the three simplest perfluoroalkanes: tetrafluoromethane, hexafluoroethane, and octafluoropropane. The method reproduces both the molecular structures and the vibrational spectra well, and in addition, has identified a new C2-symmetry ortho-conformer of octafluoropropane that is approximately 0.525 kcal/mol (2.20 kJ/mol) higher in energy than the well-known C2v-symmetry global minimum staggered-conformer.

Item Type: Article
Authors :
NameEmailORCID
Zoellner, RWUNSPECIFIEDUNSPECIFIED
Latham, CDchristopher.latham@surrey.ac.ukUNSPECIFIED
Goss, JPUNSPECIFIEDUNSPECIFIED
Golden, WGUNSPECIFIEDUNSPECIFIED
Jones, RUNSPECIFIEDUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Date : 1 June 2003
Identification Number : https://doi.org/10.1016/S0022-1139(03)00015-0
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:37
Last Modified : 17 May 2017 12:37
URI: http://epubs.surrey.ac.uk/id/eprint/836085

Actions (login required)

View Item View Item

Downloads

Downloads per month over past year


Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800