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

E. P.F. Lee; J. M. Dyke; Wan Ki Chow; F. T. Chau; Kam Wah Mok

doi:10.1016/j.cplett.2004.12.004

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

E. P.F. Lee
, J. M. Dyke
, Wan Ki Chow
, F. T. Chau
, Kam Wah Mok

The Hong Kong Polytechnic University

Research output: Journal article publication › Journal article › Academic research › peer-review

13 Citations (Scopus)

Abstract

The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, ΔHf, 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 CF3CHFCF3in flames.

Original language	English
Pages (from-to)	32-36
Number of pages	5
Journal	Chemical Physics Letters
Volume	402
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.12.004
Publication status	Published - 24 Jan 2005

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.12.004

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title = "The heat of formation of 2-H heptafluoropropane by ab initio calculations",

abstract = "The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, ΔHf, 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 CF3CHFCF3in flames.",

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T1 - The heat of formation of 2-H heptafluoropropane by ab initio calculations

AU - Lee, E. P.F.

AU - Dyke, J. M.

AU - Chow, Wan Ki

AU - Chau, F. T.

AU - Mok, Kam Wah

PY - 2005/1/24

Y1 - 2005/1/24

N2 - The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, ΔHf, 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 CF3CHFCF3in flames.

AB - The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, ΔHf, 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 CF3CHFCF3in flames.

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DO - 10.1016/j.cplett.2004.12.004

M3 - Journal article

SN - 0009-2614

VL - 402

SP - 32

EP - 36

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

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