STRUCTURES AND STABILITIES OF BROCARBENOIDS H2CMBR (M = NA, K)

Main characters of the potential energy surface of brocarbenoids H2CMB r(M = Na,K) have been studied by RHF/3 - 21G gradient method. Three e quilibrium structures and two isomerization transition states are loca ted. The electron correlation energies have been calculated at the sec ond - order (MP2) perturbation theory and harmonic vibrational frequen cies have also been executed. Energies of the equilibrium stares are i n the order of 1 (three-membered ring form)<3(p - complex)<2(sigma - c omplex). 1 is predicted to be the form in which H2CMBr exists and take s part in reactions. The Mulliken populations and zero - point energie s are also given.