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Heats of formation of NaOH and NaOH+: ionization energy of NaOH

Heats of formation of NaOH and NaOH+: ionization energy of NaOH
Heats of formation of NaOH and NaOH+: ionization energy of NaOH
RCCSD(T) calculations combined with large basis sets are employed to obtain the heats of formation and dissociation energies of NaOH and NaOH+. Our best values are ?H(f)(NaOH,0 K) = -44 +/- 1 kcal mol(-1) and D-0 = 79 +/- 1 kcal mol(-1). The ground state of NaOH+ is a X(2)Pi state, which is split by a very small Renner-Teller interaction. We calculate AIE (NaOH) = 7.87 +/- 0.05 eV, ?H(f)(NaOH+,0 K) = 137 +/- 1 kcal mol(-1), and D-0 = 16 +/- 1 kcal mol(-1). The proton affinity of NaO(X(2)?) is derived as 250 +/- 1 kcal mol(-1). In addition, we conclude that, experimentally, the Vibrational frequencies of neither NaOH nor NaOH+ are known with any reliability.
gas-phase basicities, threshold photodetachment, alkali hydroxides, proton affinities, wave-functions, ab-initio, sodium, oh, monohydroxides, spectroscopy
1089-5639
8903-8907
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
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. (2002) Heats of formation of NaOH and NaOH+: ionization energy of NaOH. Journal of Physical Chemistry A, 106 (38), 8903-8907. (doi:10.1021/jp0261049).

Record type: Article

Abstract

RCCSD(T) calculations combined with large basis sets are employed to obtain the heats of formation and dissociation energies of NaOH and NaOH+. Our best values are ?H(f)(NaOH,0 K) = -44 +/- 1 kcal mol(-1) and D-0 = 79 +/- 1 kcal mol(-1). The ground state of NaOH+ is a X(2)Pi state, which is split by a very small Renner-Teller interaction. We calculate AIE (NaOH) = 7.87 +/- 0.05 eV, ?H(f)(NaOH+,0 K) = 137 +/- 1 kcal mol(-1), and D-0 = 16 +/- 1 kcal mol(-1). The proton affinity of NaO(X(2)?) is derived as 250 +/- 1 kcal mol(-1). In addition, we conclude that, experimentally, the Vibrational frequencies of neither NaOH nor NaOH+ are known with any reliability.

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More information

Published date: 26 September 2002
Keywords: gas-phase basicities, threshold photodetachment, alkali hydroxides, proton affinities, wave-functions, ab-initio, sodium, oh, monohydroxides, spectroscopy

Identifiers

Local EPrints ID: 19796
URI: http://eprints.soton.ac.uk/id/eprint/19796
ISSN: 1089-5639
PURE UUID: d891bb1b-7ead-4b0e-a51e-a8cac0ce30d0

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Date deposited: 21 Feb 2006
Last modified: 08 Jan 2022 18:50

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Author: Edmond P.F. Lee
Author: Timothy G. Wright

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