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- W292632003 abstract "According to the data from quantum-chemical calculations by the EH and MNDO methods, the energy of the electrons in the p..pi.. orbitals of chalcogens in dimethyl chalcogenides (Me/sub 2/E) is practically independent of the CEC bond angle. The first ionization potentials of the dimethyl chalcogenides Me/sub 2/E are reliably estimated by the values of the diagonal matrix elements H/sub E/ in simple quantum-chemical calculations of chalcogen-containing aromatic compounds and their analogs. Simple calculations with parametrization based on data from photoelectron spectroscopy objectively reproduce the order and values of the energies of the occupied ..pi.. orbitals of chalcogen-containing compounds and their analogs." @default.
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- W292632003 date "1987-08-20" @default.
- W292632003 modified "2023-09-22" @default.
- W292632003 title "Electronic structure of. pi. systems. I. Parametrization based on data from photoelectron spectroscopy for quantum-chemical calculations of organic compounds of chalcogens by a simple method" @default.
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