Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/30877
Title: Simulation of the single-vibronic-level emission spectrum of HPS
Authors: Mok, DKW 
Lee, EPF
Chau, FT
Dyke, JM
Issue Date: 2014
Publisher: American Institute of Physics
Source: Journal of chemical physics, 2014, v. 140, no. 19, 194311 How to cite?
Journal: Journal of chemical physics 
Abstract: We have computed the potential energy surfaces of the 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.
URI: http://hdl.handle.net/10397/30877
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.4875806
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