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

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), pp. 199-207. (doi:10.1016/S0009-2614(00)01253-7).

Record type: Article


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


Local EPrints ID: 18994
ISSN: 0009-2614
PURE UUID: e8893dc0-fa79-4c5b-9995-93809a5f2d01

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Date deposited: 21 Dec 2005
Last modified: 17 Jul 2017 16:34

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

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