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Heats of formation of LiOH(X1?+) and LiOH+(X2?): the ionization energy of LiOH

Heats of formation of LiOH(X1?+) and LiOH+(X2?): the ionization energy of LiOH
Heats of formation of LiOH(X1?+) and LiOH+(X2?): the ionization energy of LiOH
RCCSD(T) calculations combined with large basis sets are employed to obtain the heats of formation of LiOH and LiOH+; in addition, the first adiabatic and vertical ionization energies of LiOH are obtained. Our best values are: ?H(f)(LiOH, 0 K) = -57.0+/--0.5 kcalmol(-1) and D-0 = 104+/-1 kcalmol(-1). The ground state of LiOH+ is a quasi-linear Renner-Tefler X2? state and AIE(LiOH) = 8.91+/-0.03 eV. ?H(f)(LiOH+, 0 K) = 148+/-2 kcalmol(-1) and D-0 = 23+/-1 kcalmol(-1). The proton affinity of LiO(X2?) is derived as 230+/-1 kcalmol(-1).
alkali hydroxides, spectroscopy
0009-2614
385-392
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 LiOH(X1?+) and LiOH+(X2?): the ionization energy of LiOH. Chemical Physics Letters, 352 (5-6), 385-392. (doi:10.1016/S0009-2614(01)01494-4).

Record type: Article

Abstract

RCCSD(T) calculations combined with large basis sets are employed to obtain the heats of formation of LiOH and LiOH+; in addition, the first adiabatic and vertical ionization energies of LiOH are obtained. Our best values are: ?H(f)(LiOH, 0 K) = -57.0+/--0.5 kcalmol(-1) and D-0 = 104+/-1 kcalmol(-1). The ground state of LiOH+ is a quasi-linear Renner-Tefler X2? state and AIE(LiOH) = 8.91+/-0.03 eV. ?H(f)(LiOH+, 0 K) = 148+/-2 kcalmol(-1) and D-0 = 23+/-1 kcalmol(-1). The proton affinity of LiO(X2?) is derived as 230+/-1 kcalmol(-1).

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Published date: 6 February 2002
Keywords: alkali hydroxides, spectroscopy
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Identifiers

Local EPrints ID: 19798
URI: http://eprints.soton.ac.uk/id/eprint/19798
DOI: doi:10.1016/S0009-2614(01)01494-4
ISSN: 0009-2614
PURE UUID: 0b814b04-cef5-4f60-b9ed-d4bb75c4c322

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Date deposited: 21 Feb 2006
Last modified: 15 Mar 2024 06:19

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Contributors

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

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