An SCV-MS-Xα study of the bonding and nuclear quadrupole coupling in oxygen compounds of the halogens

摘要: Abstract SCF-MS-Xα calculations of the electronic structure oxy-halogen compounds Cl2O, ClO, ClO2, ClO2−, ClO3−, ClO4−, BrO, BrO2, BrO3−, IO3−, and IO4− have been used to investigate bonding nuclear quadrupole coupling in these molecules ions. The halogen d orbital participation increases with increasing oxidation number atom molecule or ion. inclusion orbitais results an increase principal component electric field gradient tensor, but only some cases this result improved agreement between calculated observed constants. In other better is obtained for involving p valence shell. Thus do not provide unambiguous evidence involvement bonding. case ClO3− BrO3− ions which 17O constants reported, Xα values calculated. Agreement much poorer than also approximations made Townes Dailey method analysis data.