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High-level ab initio study of LiO (X²?;A²?+) and LiO+ (X³??;A³?): the ionization energy of LiO

High-level ab initio study of LiO (X²?;A²?+) and LiO+ (X³??;A³?): the ionization energy of LiO
High-level ab initio study of LiO (X²?;A²?+) and LiO+ (X³??;A³?): the ionization energy of LiO
RCCSD(T) calculations are performed using basis sets of quadruple- and quintuple-small zeta, Greek quality. Potential energy curves are calculated for the lowest two neutral states of LiO (X²? and A²?+), as well as the lowest two triplet states of LiO+ (X³?? and A³?). From these curves spectroscopic parameters are calculated, including anharmonic vibrational frequencies and rotational constants. For the X²? state, excellent agreement with microwave and infrared values is obtained. The ²?+–²? separation is calculated to be 2419 cm?1, and the first adiabatic ionization energy (AIE) corresponding to the process X³???X²? is calculated to be 8.55±0.05 eV.
alkali oxides, wave-functions, basis-sets, spectroscopy, nao, atoms, explanation, chemistry, spectra, states
0009-2614
481-486
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, Edmond P.F., Soldán, Pavel and Wright, Timothy G. (2001) High-level ab initio study of LiO (X²?;A²?+) and LiO+ (X³??;A³?): the ionization energy of LiO. Chemical Physics Letters, 347 (4-6), 481-486. (doi:10.1016/S0009-2614(01)01069-7).

Record type: Article

Abstract

RCCSD(T) calculations are performed using basis sets of quadruple- and quintuple-small zeta, Greek quality. Potential energy curves are calculated for the lowest two neutral states of LiO (X²? and A²?+), as well as the lowest two triplet states of LiO+ (X³?? and A³?). From these curves spectroscopic parameters are calculated, including anharmonic vibrational frequencies and rotational constants. For the X²? state, excellent agreement with microwave and infrared values is obtained. The ²?+–²? separation is calculated to be 2419 cm?1, and the first adiabatic ionization energy (AIE) corresponding to the process X³???X²? is calculated to be 8.55±0.05 eV.

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More information

Published date: 26 October 2001
Keywords: alkali oxides, wave-functions, basis-sets, spectroscopy, nao, atoms, explanation, chemistry, spectra, states

Identifiers

Local EPrints ID: 19544
URI: http://eprints.soton.ac.uk/id/eprint/19544
ISSN: 0009-2614
PURE UUID: ab1b0238-f5f1-4584-9c80-27845e12cb6c

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Date deposited: 15 Feb 2006
Last modified: 15 Jul 2019 19:27

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