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), 199-207. (doi:10.1016/S0009-2614(00)01253-7).
Download
Full text not available from this repository.
Description/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.
| Item Type: | Article |
|---|---|
| Related URLs: | |
| Keywords: | phosphorus-compounds, gas-phase, system, states, cn+ |
| Subjects: | Q Science Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 18994 |
| Date Deposited: | 21 Dec 2005 |
| Last Modified: | 01 Jun 2011 03:54 |
| Contributors: | Fleming, P. E. (Author) Lee, E. P. F. (Author) Wright, T. G. (Author) |
| Date: | 15 December 2000 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/18994 |
Actions (login required)
 |
View Item |
