Ionization energy of KOH and the dissociation energies of KOH and KOH+
Ionization energy of KOH and the dissociation energies of KOH and KOH+
High level ab initio, up to RCCSD(T), and B3LYP calculations were employed to calculate thermochemical properties for KOH and KOH+. Basis sets were of both all-electron and effective core potential (ECP) types: in both cases large, flexible valence basis sets were used, and the largest basis sets were of quintuple-zeta quality. Both KOH and KOH+ were found to be linear; in the latter case, the Renner-Teller effect is discussed. The results are close to convergence with regard to both basis sets and levels of theory. The most reliable quantities are: first AIE(KOH)=7.38+/-0.02 eV; D-0(K...OH)=82+/-1 kcal mol(-1); D-0(K+...OH)=11.4+/-1 kcal mol(-1); DeltaH(f)(KOH, 298 K) = -53+/-1 kcal mol(-1); and DeltaH(f)(KOH+, 298 K)=119+/-1 kcal mol(-1).
gaussian-basis sets, ab-initio, photoelectron-spectroscopy, alkali, hydroxides, (2)pi, heats, reinterpretation, monohydroxides, (2)sigma(+), chemistry
405-412
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
10 February 2003
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F. and Wright, Timothy G.
(2003)
Ionization energy of KOH and the dissociation energies of KOH and KOH+.
Molecular Physics, 101 (3), .
(doi:10.1080/0026897021000046654).
Abstract
High level ab initio, up to RCCSD(T), and B3LYP calculations were employed to calculate thermochemical properties for KOH and KOH+. Basis sets were of both all-electron and effective core potential (ECP) types: in both cases large, flexible valence basis sets were used, and the largest basis sets were of quintuple-zeta quality. Both KOH and KOH+ were found to be linear; in the latter case, the Renner-Teller effect is discussed. The results are close to convergence with regard to both basis sets and levels of theory. The most reliable quantities are: first AIE(KOH)=7.38+/-0.02 eV; D-0(K...OH)=82+/-1 kcal mol(-1); D-0(K+...OH)=11.4+/-1 kcal mol(-1); DeltaH(f)(KOH, 298 K) = -53+/-1 kcal mol(-1); and DeltaH(f)(KOH+, 298 K)=119+/-1 kcal mol(-1).
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Published date: 10 February 2003
Keywords:
gaussian-basis sets, ab-initio, photoelectron-spectroscopy, alkali, hydroxides, (2)pi, heats, reinterpretation, monohydroxides, (2)sigma(+), chemistry
Identifiers
Local EPrints ID: 20017
URI: http://eprints.soton.ac.uk/id/eprint/20017
ISSN: 0026-8976
PURE UUID: f8f0ff4c-4c4a-4a27-adf6-d11a442586d9
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Date deposited: 23 Feb 2006
Last modified: 15 Mar 2024 06:21
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Author:
Edmond P.F. Lee
Author:
Timothy G. Wright
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