Calculations on the singlet-triplet energy separations of silaethylene |
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| Authors: | OP Strausz MA Robb G Theodorakopoulos PG Mezey IG Csizmadia |
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| Institution: | Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada;Department of Chemistry, Queen Elizabeth College, University of London, London, UK;Department of Chemistry, University of Toronto, Toronto, Ontario, Canada |
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| Abstract: | The total energy and the conformational hypersurface of the lowest singlet and triplet states of silaethylene, CH2SiH2 have been studied using ab initio SCF MO calculations with unrestricted and restricted Hartree-Fock methods. A minimal and an extended basis set was employed. The ground state is predicted to be a singlet and the lowest triplet state to lie 9.6 kcal/mole above. The estimated correlation energy correction would raise ΔE(T1S0) to ≈ 16 kcal/mole. |
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