Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The eff...

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Bibliographic Details
Published in:	Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2018-03, Vol.51 (5), p.55103
Main Authors:	Hoeve, Miriam D van, Klobukowski, Mariusz
Format:	Article
Language:	eng
Subjects:	electronic excited states electronic spectra model core potentials pseudopotentials rare gas fluorohydrides relativistic effects spin-orbit coupling
Online Access:	Get full text
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Summary:	Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin-orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.
ISSN:	0953-4075 1361-6455