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The ground state of TiC revisited |
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| Authors: | |
| Institution: | (1) Space Technology Division, NASA Ames Research Center, Mail Stop 230-3, Moffett Field CA, 94035, USA |
| Abstract: | The ground state of TiC is 3 +, as predicted by previous configuration interaction calculations. It is shown that there are two low-lying 1+ states and that the density functional theory solution corresponds to the higher of the two 1+ states.Contribution to the Björn Roos Honorary Issue |
| Keywords: | MRCI+Q – Spectroscopic constants – Douglas – Kroll – Hess – Excited states – electron correlation |
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