Al³+ ? He: stability and spectroscopy
Al³+ ? He: stability and spectroscopy
The complex between the trication, Al3+, and a helium atom is investigated using high-level ab initio calculations. In addition, the avoided crossing between the ground state Al3+-He potential energy curve, and the lowest repulsive charge transfer state, Al3+...He+, is investigated using CASSCF + MRCI calculations: it is found that the avoided crossing is very sharp. Vibrational and rotational spectroscopic parameters are calculated. It is concluded that the Al3+-He complex is kinetically stable and should be observable.
correlated molecular calculations, gaussian-basis sets, theory confirms yes, gas-phase, metal-ions, generation, cu2+nh3, water
1-5
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
1 January 2004
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G. and Lee, Edmond P.F.
(2004)
Al³+ ? He: stability and spectroscopy.
Chemical Physics Letters, 383 (1-2), .
(doi:10.1016/j.cplett.2003.10.127).
Abstract
The complex between the trication, Al3+, and a helium atom is investigated using high-level ab initio calculations. In addition, the avoided crossing between the ground state Al3+-He potential energy curve, and the lowest repulsive charge transfer state, Al3+...He+, is investigated using CASSCF + MRCI calculations: it is found that the avoided crossing is very sharp. Vibrational and rotational spectroscopic parameters are calculated. It is concluded that the Al3+-He complex is kinetically stable and should be observable.
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Published date: 1 January 2004
Keywords:
correlated molecular calculations, gaussian-basis sets, theory confirms yes, gas-phase, metal-ions, generation, cu2+nh3, water
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Local EPrints ID: 20343
URI: http://eprints.soton.ac.uk/id/eprint/20343
ISSN: 0009-2614
PURE UUID: 82e325cf-a538-4166-ab84-5f1425a567c1
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Date deposited: 16 Feb 2006
Last modified: 15 Mar 2024 06:24
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Author:
Timothy G. Wright
Author:
Edmond P.F. Lee
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