Τίτλος:
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
Γλώσσες Τεκμηρίου:
Αγγλικά
Περίληψη:
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.
Συγγραφείς:
Papakondylis, A.
Miliordos, E.
Mavridis, A.
Περιοδικό:
JOURNAL OF PHYSICAL CHEMISTRY A : MOLECULES, SPECTROSCOPY, KINETICS, ENVIROMENT & GENERAL THEORY (THE)
Λέξεις-κλειδιά:
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
