Theoretical investigation of the binding energies of the iodide ion and xenon atom with decaborane.
The interaction of decaborane (B(10)H(14)) with the I(-) ion and the (isoelectronic) Xe atom is investigated using a number of theoretical methods: MP2, CCSD(T), CCSD, spin-orbit CISD, and DFT using the B3LYP, B3PW91, PW91PW91, and PBE0 methods. All non-DFT and some DFT methods agree that B(10)H(14)I(-) is bound by charge-dipole electrostatic forces, charge- and dipole-induced-dipole forces, and dispersion forces, while B(10)H(14)Xe is bound by dipole-induced-dipole forces and dispersion forces. Counterpoise corrections are necessary to obtain reliable results. Relativistic effective core potentials were used for the I, Xe, and B atoms. Basis sets for use with these potentials are discussed as is the question of basis set balance in molecules. We find B(10)H(14)I(-) to be bound by 19.8 kcal/mol and B(10)H(14)Xe by 1.1 kcal/mol, indicating that the charge and polarizability of I(-) play the major role in the interaction energy.
Sioutis
Ilias
I
Department of Chemistry, The Ohio State University, 100 W. 18th Ave., Columbus, Ohio 43210, USA.
Pitzer
Russell M
RM
D000465:Algorithms; D001896:Boron Compounds / Q000737:chemistry*; D007454:Iodides / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity; D014978:Xenon / Q000737:chemistry*
D001896:Boron Compounds; D007454:Iodides; D014978:Xenon; C100070:decaborane