The UHF-CNDO/2 study of tetra-atomic radicals containing silicon and phosphorus |
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| Authors: | Yuri I. Gorlov Ivan I. Ukrainsky Vladimir V. Penkovsky |
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| Affiliation: | (1) Institute for Theoretical Physics, Academy of Sciences of the Ukrainian SSR, Kiev, USSR;(2) Institute of Organic Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev, USSR |
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| Abstract: | The UHF-CNDO/2 calculations have been performed for several radicals containing C, Si or P. The equilibrium geometries found by the minimization of the total energies and calculated spin densities are compared with results from ESR experiments and INDO calculations. The electronic structure of the radicals is discussed for their equilibrium geometries. |
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| Keywords: | Radicals containing silicon and phosphorus Spin density Equilibrium geometry of tetra-atomic radicals |
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