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The ionization energy and Delta H-f (0 K) of CP, PCP and PCCP

The ionization energy and Delta H-f (0 K) of CP, PCP and PCCP
The ionization energy and Delta H-f (0 K) of CP, PCP and PCCP
By employing high-quality ab initio methods [RCCSD(T)/cc-pV5Z//UQCISD/6-311G(2d)I, the adiabatic ionization energies of CP, PCP and PCCP are calculated, yielding values of 10.92 +/- 0.05, 8.78 +/- 0.05, and 9.43 +/- 0.05 eV. In addition, DeltaH(f) (0 K) for CP, PCP and PCCP are derived, giving values of 124 +/- 2, 96 +/- 2 and 103 +/- 4 kcal mol(-1), respectively. Some notable discrepancies with literature values are highlighted. The ground state of CP+ is confirmed to be the X(3)Pi state arising from a (...)pi (3)sigma (1) configuration, with the (...)pi (4)sigma (0)((1)Sigma (+)) state lying 0.75 eV higher in energy.
phosphorus-compounds, gas-phase, system, states, cn+
0009-2614
199-207
Fleming, P. E.
d779ee90-aae9-42b0-bc9b-9fcb07b05ebf
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
Fleming, P. E.
d779ee90-aae9-42b0-bc9b-9fcb07b05ebf
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc

Fleming, P. E., Lee, E. P. F. and Wright, T. G. (2000) The ionization energy and Delta H-f (0 K) of CP, PCP and PCCP. Chemical Physics Letters, 332 (1-2), 199-207. (doi:10.1016/S0009-2614(00)01253-7).

Record type: Article

Abstract

By employing high-quality ab initio methods [RCCSD(T)/cc-pV5Z//UQCISD/6-311G(2d)I, the adiabatic ionization energies of CP, PCP and PCCP are calculated, yielding values of 10.92 +/- 0.05, 8.78 +/- 0.05, and 9.43 +/- 0.05 eV. In addition, DeltaH(f) (0 K) for CP, PCP and PCCP are derived, giving values of 124 +/- 2, 96 +/- 2 and 103 +/- 4 kcal mol(-1), respectively. Some notable discrepancies with literature values are highlighted. The ground state of CP+ is confirmed to be the X(3)Pi state arising from a (...)pi (3)sigma (1) configuration, with the (...)pi (4)sigma (0)((1)Sigma (+)) state lying 0.75 eV higher in energy.

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More information

Published date: 15 December 2000
Keywords: phosphorus-compounds, gas-phase, system, states, cn+
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Identifiers

Local EPrints ID: 18994
URI: http://eprints.soton.ac.uk/id/eprint/18994
DOI: doi:10.1016/S0009-2614(00)01253-7
ISSN: 0009-2614
PURE UUID: e8893dc0-fa79-4c5b-9995-93809a5f2d01

Catalogue record

Date deposited: 21 Dec 2005
Last modified: 15 Mar 2024 06:09

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Contributors

Author: P. E. Fleming
Author: E. P. F. Lee
Author: T. G. Wright

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