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The heat of formation of 2-H Heptafluoropropane by ab initio calculations

The heat of formation of 2-H Heptafluoropropane by ab initio calculations
The heat of formation of 2-H Heptafluoropropane by ab initio calculations
The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, AH(f.298) (K)(CF3CHFCF3) has been calculated at the B3LYP, MP2 and CCSD(T) levels with basis sets of up to cc-pVQZ quality, and with the model chemistry methods: G2(MP2), G2, G3 and CBS-Q, employing three reaction schemes. The CBS limit value of -370.6 +/- 2.3 kcal/mol obtained is believed to be the most reliable value currently available. This is recommended to be used in thermochemical/kinetic modelling of the inhibition chemistry of CF3CHFCF3 in flames.
density-functional theory, gaussian-2 theory, moller-plesset, flames, suppression, energies
0009-2614
32-36
Lee, E.P.F.
d261cae0-ce92-4318-816c-d911205ec6d8
Dyke, J.M.
e71e84eb-0f36-4029-a903-5836062d21b8
Chow, W.K.
645c4f9d-1fc6-48b1-bd0f-4d826c5f363f
Chau, F.T.
2dfdd3c2-3c2e-4cd9-8237-8a1a556eb550
Mok, D.K.W.
22496543-9691-4296-8325-ab5d090c5b30
Lee, E.P.F.
d261cae0-ce92-4318-816c-d911205ec6d8
Dyke, J.M.
e71e84eb-0f36-4029-a903-5836062d21b8
Chow, W.K.
645c4f9d-1fc6-48b1-bd0f-4d826c5f363f
Chau, F.T.
2dfdd3c2-3c2e-4cd9-8237-8a1a556eb550
Mok, D.K.W.
22496543-9691-4296-8325-ab5d090c5b30

Lee, E.P.F., Dyke, J.M., Chow, W.K., Chau, F.T. and Mok, D.K.W. (2005) The heat of formation of 2-H Heptafluoropropane by ab initio calculations. Chemical Physics Letters, 402 (1-3), 32-36. (doi:10.1016/j.cplett.2004.12.004).

Record type: Article

Abstract

The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, AH(f.298) (K)(CF3CHFCF3) has been calculated at the B3LYP, MP2 and CCSD(T) levels with basis sets of up to cc-pVQZ quality, and with the model chemistry methods: G2(MP2), G2, G3 and CBS-Q, employing three reaction schemes. The CBS limit value of -370.6 +/- 2.3 kcal/mol obtained is believed to be the most reliable value currently available. This is recommended to be used in thermochemical/kinetic modelling of the inhibition chemistry of CF3CHFCF3 in flames.

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More information

Published date: 24 January 2005
Keywords: density-functional theory, gaussian-2 theory, moller-plesset, flames, suppression, energies

Identifiers

Local EPrints ID: 20844
URI: http://eprints.soton.ac.uk/id/eprint/20844
ISSN: 0009-2614
PURE UUID: c8993bdd-374d-4498-b51f-092dd5939230

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Date deposited: 02 Mar 2006
Last modified: 15 Jul 2019 19:25

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