engleski

Quantum Chemical Study of the Ground and Excited States of Formaldehyde, Formamide and their Li+ and Na+ Complexes

In a recent study, we reported the results of the MR-CISD and MR-CISD+Q investigation of the impact of protonation on the electronic structure of formaldehyde and formamide in their ground anf the lowest vertically excited states. The calculatated vertical excitation energies were found to be in a very good agreement with available experimental data and with the results of best calculations reported so far. The present study extends this investigations to the Li+ and Na+ complexes of formaldehyde and formamide. In addition to the MR-CISD and MR-CISD+Q methods, results of less accurate, but economically more acceptable methods TDDFT and CC2 were employed for this purpose. It is shown that for the vertical excitation energies, TDDFT provides closer agreement with the results of MR-CISD calculations than the CC2 method, while the opposite is true for the adiabatic excitation energies.

Li+ and Na+ complexes; formaldehyde; formamide; excited states

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