MOLECULAR-STRUCTURE AND PROPERTIES OF CH3BEF AND CH3MGF Academic Article uri icon

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 . 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.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

  • BASKIN, C. P., BENDER, C. F., LUCCHESE, R. R., BAUSCHLICHER, C. W., & SCHAEFER, H. F.

citation count

  • 15

complete list of authors

  • BASKIN, CP||BENDER, CF||LUCCHESE, RR||BAUSCHLICHER, CW||SCHAEFER, HF

publication date

  • May 1976