Simulated photodetachment spectra of AlH2-
Simulated photodetachment spectra of AlH2-
We have carried out high-level ab initio calculations on AlH2 and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photodetachment spectrum of AlH2?, with the aim of assigning the very recently reported photodetachment spectrum of AlH2? [X. Zhang, H. Wang, E. Collins, A. Lim, G. Ganteför, B. Kiran, H. Schnöckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]10.1063/1.4796200. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2?.
014301-[5pp]
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
7 July 2013
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Mok, Daniel K.W., Lee, Edmond P.F., Chau, Foo-tim and Dyke, John M.
(2013)
Simulated photodetachment spectra of AlH2-.
The Journal of Chemical Physics, 139 (1), .
(doi:10.1063/1.4811671).
Abstract
We have carried out high-level ab initio calculations on AlH2 and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photodetachment spectrum of AlH2?, with the aim of assigning the very recently reported photodetachment spectrum of AlH2? [X. Zhang, H. Wang, E. Collins, A. Lim, G. Ganteför, B. Kiran, H. Schnöckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]10.1063/1.4796200. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2?.
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e-pub ahead of print date: 1 July 2013
Published date: 7 July 2013
Organisations:
Chemistry
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Local EPrints ID: 356205
URI: http://eprints.soton.ac.uk/id/eprint/356205
ISSN: 0021-9606
PURE UUID: 0668aacd-cad0-40a4-9784-4f8440c2a9d0
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Date deposited: 11 Sep 2013 13:25
Last modified: 15 Mar 2024 02:35
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Author:
Daniel K.W. Mok
Author:
Edmond P.F. Lee
Author:
Foo-tim Chau
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