Mc. Ernst et al., INTRAMOLECULAR W-TRANSFER REACTIONS IN PLANAR CYCLIC SI3H2 - AN AB-INITIO STUDY, Journal of molecular structure. Theochem, 334(2-3), 1995, pp. 121-126
The singlet potential energy hypersurface of Si3H2 has been examined f
rom the viewpoint of intramolecular H-transfer reactions. The likely c
andidate for the global minimum is trisilapropenylidene. Several equil
ibrium and transition structures contain H in bridging positions. The
low rearrangement barriers, and the occurrence and stability of a plan
ar, formally tetravalent Si centre are among the particularly notewort
hy findings presented here. The present work is a structural survey; t
he geometry optimizations have been performed at the Hartree-Fock leve
l of theory, and single point energies were obtained with single and d
ouble configuration interaction with Davidson correction. Selected res
ults were re-investigated using multiconfiguration and coupled cluster
wavefunctions, and a more sophisticated investigation of the whole sy
stem is underway.