MOLECULAR-STRUCTURE AND PROPERTIES OF CH3BEF AND CH3MGF
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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 . For CH3MgF, the analogous bond distances are 2.08 and 1.78 . A number of molecular properties have been predicted including dipole moments, which are 1.75 and 2.38 debye for CH3BeF and CH3MgF. 1976.