An accurate first principles study of the geometric and electronic structure of B2, B2(-), B3, B3(-), and B3H: ground and excited states.
The electronic structure and bonding of the species B(2), B(2)(-), B(3), B(3)(-), and B(3)H have been studied by multireference configuration interaction and coupled-cluster methods. Through the construction of potential energy profiles, we have determined the structure of 21 and 17 minima for B(3) and B(3)(-), respectively. The ground states of both species are of D(3h) configuration with symmetry X (2)A(1)(') (B(3)) and X (1)A(1)(') (B(3)(-)). The adiabatic binding energies of the ground states of B(2)-B and B(2)(-)-B are D(0) = 130 and 163 kcal/mol, with corresponding atomization energies of 194 and 254 kcal/mol, respectively. Concerning the B(3)H molecule the (1)A(1) energy surface was explored by constructing potential energy cuts through the (1)A(1) surface; we located three minima and three transition states. The B(3)-H coupled-cluster binding energy was calculated to be D(0) = 92 kcal/mol. Our findings are in agreement with the limited experimental results available.
Miliordos
Evangelos
E
Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, Zografou, Athens 157 10, Greece.
Mavridis
Aristides
A