Molecular structure and properties of CH3BeF and CH3MgF |
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| Authors: | C.P. Baskin C.F. Benedr R.R. Lucchese C.W. Bauschlicher H.F. Schaefer |
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| Affiliation: | Lawrence Livermore Laboratory, University of California, Livermore, California 94550 U.S.A.;Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 U.S.A. |
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| Abstract: | The molecules methylberyllium fluoride and methylmagnesium fluoride have been studied using a priori electronic structure theory. Self-consistent-field wavefunctions have been computed over a double zeta basis set of contracted gaussian functions. The geometrical structure of each molecule has been predicted assuming the three heavy atoms are collinear. For CH3 BeF, the predicted C-Be and Be-F distances are 1.70 and 1.40 Å. For CH3MgF, the analogous bond distances are 2.08 Å and 1.78 Å. A number of molecular properties have been predicted including dipole moments, which are 1.75 and 2.38 debye for CH3BeF and CH3MgF. |
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| Keywords: | Present address: Department of Chemistry University of California Berkeley California 94720. |
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