Electronic Spectra of M ( CO ) 6 ( M ) Cr , Mo , W ) Revisited by a Relativistic TDDFT Approach

@inproceedings{Rosa1999ElectronicSO,
  title={Electronic Spectra of M ( CO ) 6 ( M ) Cr , Mo , W ) Revisited by a Relativistic TDDFT Approach},
  author={Angela De Rosa and Evert Jan Baerends and Stan J. A. van Gisbergen and Erik Van Lenthe and Jeroen A. Groeneveld and Jaap G. Snijders},
  year={1999}
}
Relativistic time dependent density functional calculations have been performed on the excited states of the M(CO)6 (M ) Cr, Mo, W) series. Our results, in agreement with previous density functional 1 a d ab initio2 calculations on Cr(CO) 6, indicate that in all members of the series the lowest excited states in the spectra do not correspond to ligand field (LF) excitations, as has been accepted in the past. Instead they correspond to charge transfer (CT) states. The LF excitations are… CONTINUE READING

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Parallelisation of the Amsterdam Density Functional Program

C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, E. J. Baerends
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