Abstract
The ionisation process corresponding to the 2T2g←1A1g transition in Mo(CO)6 is studied by employing the nuclear quantum dynamical approach and electronic structure methods. The spectrum is simulated by construction of a Hamiltonian model. The computed spectrum is found to be in a good agreement with the corresponding experimental spectrum indicating the potential energy surfaces and time-dependent population analysis are correctly computed. We investigate the contribution of the spin-orbit coupling in separation of bands of the valence ionisation spectrum corresponding to the electronic states 1E5/2+ and 1G3/2+ by carrying out a trend analysis in series transition metal complexes M(CO)6,M=Cr,Mo,W.
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