A perturbation theory calculation on the 1ππ* state of formamide

Abstract
A hybrid orbital basis and a partitioning perturbation theory procedure were developed to calculate the 1ππ* state of formamide. The calculated energies for the 1ππ* state are uncertain by about 1 eV with the predicted energies ranging from 6.96 to 8.21 eV. The 1ππ* state is extensively mixed with several Rydberg states. To calculate the true 1ππ* state this interaction must be properly accounted for and the calculations cannot be biased in favor of any one state. It is also shown that the common practice of using ground state or triplet ππ* orbitals to describe the 1ππ* state of amides is qualitatively incorrect and can lead to completely wrong conclusions.

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