Calculations on the singlet-triplet energy separations of silaethylene
作者： O.P. Strausz , M.A. Robb , G. Theodorakopoulos , P.G. Mezey , I.G. Csizmadia
DOI: 10.1016/0009-2614(77)80240-6
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摘要: Abstract The total energy and the conformational hypersurface of lowest singlet triplet states silaethylene, CH 2 SiH have been studied using ab initio SCF MO calculations with unrestricted restricted Hartree-Fock methods. A minimal an extended basis set was employed. ground state is predicted to be a lie 9.6 kcal/mole above. estimated correlation correction would raise Δ E (T 1 S 0 ) ≈ 16 kcal/mole.
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