One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity
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DOI: 10.1007/s00214-017-2168-x
Abstract: AbstractThe system of ten low-lying electronic states of a helium atom placed in the center of an impenetrable spherical cavity of radius Rc is studied for the case of small cavities. The methods for numerical… read more here.
Keywords: multiconfigurational study; one multiconfigurational; cavity; excited states ... See more keywords
Theoretical study of the excited state properties of luminescent phospholes
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DOI: 10.1016/j.dyepig.2019.01.040
Abstract: Abstract TD-DFT calculations with the use of hybrid PBE0 functional and def-TZVP Alrich's basis set are shown to provide an excellent cost-effective computational approach for the treatment of the excited states of phospholes. The general… read more here.
Keywords: theoretical study; excited state; luminescent phospholes; study excited ... See more keywords
Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine
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DOI: 10.1039/c9ra06366h
Abstract: Transition metal iron(ii) halogen substituted polypyridyl complexes with quintet ground states were deeply investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT). read more here.
Keywords: excited state; theoretical study; decay properties; study excited ... See more keywords
A DFT Study on the Excited Electronic States of Cyanopolyynes: Benchmarks and Applications
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DOI: 10.3390/molecules27185829
Abstract: Highly unsaturated chain molecules are interesting due to their potential application as nanowires and occurrence in interstellar space. Here, we focus on predicting the electronic spectra of polyynic nitriles HC2m+1N (m = 0–13) and dinitriles… read more here.
Keywords: dft study; electronic states; excited electronic; states cyanopolyynes ... See more keywords