Simulation of the single-vibronic-level emission spectrum of HPS
Simulation of the single-vibronic-level emission spectrum of HPS
We have computed the potential energy surfaces of the X˜1A? and A˜1A'' states of HPS using the explicitly correlated multi-reference configuration interaction (MRCI-F12) method, and Franck–Condon factors between the two states, which include anharmonicity and Duschinsky rotation, with the aim of testing the assignment of the recently reported single-vibronic-level (SVL) emission spectrum of HPS [R. Grimminger, D. J. Clouthier, R. Tarroni, Z. Wang, and T. J. Sears, J. Chem. Phys.139, 174306 (2013)]. These are the highest level calculations on these states yet reported. It is concluded that our spectral simulation supports the assignments of the molecular carrier, the electronic states involved and the vibrational structure of the experimental laser induced fluorescence, and SVL emission spectra proposed by Grimminger et al. [J. Chem. Phys.139, 174306 (2013)]. However, there remain questions unanswered regarding the relative electronic energies of the two states and the geometry of the excited state of HPS.
1-6
Mok, Daniel
89c78a4b-6c37-4f0c-8026-57246a407d35
Lee, Edmond
418ef3de-1a0c-40f4-819d-680c7568c6b9
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John
46393b45-6694-46f3-af20-d7369d26199f
21 May 2014
Mok, Daniel
89c78a4b-6c37-4f0c-8026-57246a407d35
Lee, Edmond
418ef3de-1a0c-40f4-819d-680c7568c6b9
Chau, Foo-tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John
46393b45-6694-46f3-af20-d7369d26199f
Mok, Daniel, Lee, Edmond, Chau, Foo-tim and Dyke, John
(2014)
Simulation of the single-vibronic-level emission spectrum of HPS.
The Journal of Chemical Physics, 140 (19), .
(doi:10.1063/1.4875806).
Abstract
We have computed the potential energy surfaces of the X˜1A? and A˜1A'' states of HPS using the explicitly correlated multi-reference configuration interaction (MRCI-F12) method, and Franck–Condon factors between the two states, which include anharmonicity and Duschinsky rotation, with the aim of testing the assignment of the recently reported single-vibronic-level (SVL) emission spectrum of HPS [R. Grimminger, D. J. Clouthier, R. Tarroni, Z. Wang, and T. J. Sears, J. Chem. Phys.139, 174306 (2013)]. These are the highest level calculations on these states yet reported. It is concluded that our spectral simulation supports the assignments of the molecular carrier, the electronic states involved and the vibrational structure of the experimental laser induced fluorescence, and SVL emission spectra proposed by Grimminger et al. [J. Chem. Phys.139, 174306 (2013)]. However, there remain questions unanswered regarding the relative electronic energies of the two states and the geometry of the excited state of HPS.
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HPSLatest.docx
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Accepted/In Press date: 29 April 2014
e-pub ahead of print date: 20 May 2014
Published date: 21 May 2014
Organisations:
Computational Systems Chemistry
Identifiers
Local EPrints ID: 383088
URI: http://eprints.soton.ac.uk/id/eprint/383088
ISSN: 0021-9606
PURE UUID: 6fcb338d-3aad-4b06-86ce-b702d6cbbb54
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Date deposited: 27 Oct 2015 13:56
Last modified: 15 Mar 2024 02:35
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Author:
Daniel Mok
Author:
Edmond Lee
Author:
Foo-tim Chau
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