An ab initio study of formamide
Tóm tắt
Calculated energy and molecular properties of the ground and low-energy excited states of formamide are presented at the ground state geometry. Satisfactory results are obtained except for the 1ππ* energy which remains too high by 1 eV (which is nevertheless a large improvement over previous calculations). The predicted triplet energies lie at 5.4 eV (3
nπ*) and 5.8 eV (3ππ*).
Tài liệu tham khảo
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