TY - JOUR
TI - Carbonyl boron and related systems: An ab initio study of B-X and YB≡BY 1∑g(+), where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2
AU - Papakondylis, A.
AU - Miliordos, E.
AU - Mavridis, A.
JO - JOURNAL OF PHYSICAL CHEMISTRY A : MOLECULES, SPECTROSCOPY, KINETICS, ENVIROMENT & GENERAL THEORY (THE)
PY - 2004
VL - 108
TODO - 19
SP - 4335-4340
PB - 
SN - 1089-5639
TODO - 10.1021/jp031308q
TODO - Absorption spectroscopy;  Binding energy;  Boron;  Carbonylation;  Charge transfer;  Chemical bonds;  Electron spin resonance spectroscopy;  Infrared radiation;  Potential energy;  Spectroscopic analysis;  Van der Waals forces, Adiabatic fragments;  Bonding mechanism;  Equilibrium geometries;  Spectroscopic constants, Molecular dynamics
TODO - Using the coupled-cluster methodology and large correlation consistent basis sets, we have examined the BX and YBBY (1∑g +) molecules, where X = He, Ne, Ar, Kr, CO, CS, and N2 and Y = Ar, Kr, CO, CS, and N2. For the B-X series we have constructed full potential energy curves reporting total energies, equilibrium geometries, binding energies, and also spectroscopic constants for the diatomic sequence. The B-CO, B-CS, and B-N2 ground states are of 4∑ - and 2II symmetries, respectively, with the 4∑- states having remarkably strong binding energies with respect to their adiabatic fragments. For all the triatomics the first excited 4P state of B plays an instrumental role in the binding process, while the bonding mechanism in either the 4II or 4∑- symmetries is due to charge transfer to the empty 2pz orbital of the B atom. The YBBY series results by singlet coupling two B-Y 4∑- moieties, leading to acetylene-like YB≡BY systems of 1∑g+ symmetry.
ER -