Computational Studies of Bonding and Phosphorescent Properties of Group 12 Oligomers and Extended Excimers.

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Density functional (ca, BLYP, BPW91, B3LYP and B3PW91), MP2 and CCSD(T) methods in combination with LANL2DZ or cc-pVxZ-PP (where x=D(double), T(triple) Q(quadruple), and 5(quintuple)) basis sets have been employed in computing electronic transition energies of zinc and cadmium monomers. CCSD(T)/aug-cc-pV5Z-PP combination finds values that are 150 cm-1 from the experimental value for the zinc monomer and 240 cm-1 remove from the cadmium monomer excitation experimental value. These method/basis set combinations are also used to find spectroscopic values (re, De, we, wexe, Be , and Te) that rival experimental values for dimers and excimers. Examples of this can be seen with ... continued below

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Determan, John J. August 2008.

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  • Determan, John J.

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Density functional (ca, BLYP, BPW91, B3LYP and B3PW91), MP2 and CCSD(T) methods in combination with LANL2DZ or cc-pVxZ-PP (where x=D(double), T(triple) Q(quadruple), and 5(quintuple)) basis sets have been employed in computing electronic transition energies of zinc and cadmium monomers. CCSD(T)/aug-cc-pV5Z-PP combination finds values that are 150 cm-1 from the experimental value for the zinc monomer and 240 cm-1 remove from the cadmium monomer excitation experimental value. These method/basis set combinations are also used to find spectroscopic values (re, De, we, wexe, Be , and Te) that rival experimental values for dimers and excimers. Examples of this can be seen with the CCSD(T)/aug-cc-pV5Z-PP combination phosphorescent emission results. The values found are within 120 cm-1 of the zinc emission energy and 290 cm-1 of the cadmium emission energy. While this combination rigorously models spectroscopic constants for monomers, dimers, and excimers, it does not efficiently model these constants for larger clusters with available modern computational resources. It is important to show spectroscopic trends (bonding, phosphorescent excitation and emissions) as clusters increase as the monomer and dimer emission energies do not model solid state metallophilic interactions and phosphorescence. The MP2/LANL2DZ combinations show qualitative cooperative bonding trends in group oligomers and extended excimers as size increases and shape change. Changes in excitation and emission energies are also shown as a function of size and shape of the clusters.

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  • August 2008

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  • May 11, 2009, 8:07 p.m.

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  • July 1, 2015, 2:44 p.m.

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Determan, John J. Computational Studies of Bonding and Phosphorescent Properties of Group 12 Oligomers and Extended Excimers., thesis, August 2008; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc9108/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .