PHYS 530 |
| Heats of formation for the 1st, 2nd, and 3rd row transition metal hydrides MHn and fluorides MFn, as well as for the radicals MHn-1 and MFn-1 were predicted with density functional theory and molecular orbital methods. Electron affinities of the 2nd and 3rd row transition metal fluorides MF6 were also calculated. Calculations were done up to the CCSD(T)/complete basis set limit with additional corrections. The predicted heats of formation were used to calculate the first and the average M-H and M-F bond energies and are compared with the available experimental data. The performance of a wide range of DFT exchange-correlation functionals was benchmarked by comparison to the accurate CCSD(T) results. The predicted electron affinities show interesting periodic behavior. |
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PHYS Poster Session - General Theory
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Division of Physical Chemistry |