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Calculations on the singlet-triplet energy separations of silaethylene

✍ Scribed by O.P. Strausz; M.A. Robb; G. Theodorakopoulos; P.G. Mezey; I.G. Csizmadia

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
327 KB
Volume
48
Category
Article
ISSN
0009-2614

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✦ Synopsis

The total energy and the conformationol hypetsutfacc of the lowest singlet and triplet states of s&ethylene, C.!2SiH2 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 estimattd correlation energy correction would raise AE(T, -So) to ~16 kcal/mole.

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