An ab initio study of formamide

Theoretical Chemistry Accounts - Tập 44 - Trang 405-419 - 1977
Larilyn Zeller Stenkamp1, Ernest R. Davidson1
1Department of Chemistry BG-10, University of Washington, Seattle, USA

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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