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An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2
An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2
RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2 give the lowest quartet state, an (a) over tilde (4)A(1) state, with a T-e of 53.7 kcal mol(-1) (2.33 eV). Reliable ionization energies to the (a) over tilde B-3(2) and (b) over tilde (3)A(2) states of SbO2+ and vertical excitation energies from the (X) over tilde (2)A(1) state of SbO2 to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2. (c) 2006 Elsevier B.V. All rights reserved.
basis-sets
0009-2614
365-370
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Chow, Wan-ki
64850617-fabf-442b-ab44-667bd4d5aa2e
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Chow, Wan-ki
64850617-fabf-442b-ab44-667bd4d5aa2e
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33

Lee, Edmond P.F., Dyke, John M., Chau, Foo-tim, Chow, Wan-ki and Mok, Daniel K.W. (2006) An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2. Chemical Physics Letters, 429 (4-6), 365-370. (doi:10.1016/j.cplett.2006.08.063).

Record type: Article

Abstract

RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2 give the lowest quartet state, an (a) over tilde (4)A(1) state, with a T-e of 53.7 kcal mol(-1) (2.33 eV). Reliable ionization energies to the (a) over tilde B-3(2) and (b) over tilde (3)A(2) states of SbO2+ and vertical excitation energies from the (X) over tilde (2)A(1) state of SbO2 to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2. (c) 2006 Elsevier B.V. All rights reserved.

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Published date: 2006
Keywords: basis-sets

Identifiers

Local EPrints ID: 44478
URI: http://eprints.soton.ac.uk/id/eprint/44478
ISSN: 0009-2614
PURE UUID: f21f988c-0819-48d6-a487-af5814741dcb
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

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Date deposited: 02 Mar 2007
Last modified: 19 Nov 2019 02:03

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