Selected valence electron split‐shell molecular orbital calculations on the diatomic interhalogen molecules

Abstract

AbstractSelected valence electron split‐shell molecular orbital calculations have been performed on the diatomic interhalogen molecules in order to obtain their binding energies, equilibrium internuclear distances, vibrational force constants, dipole moments and nuclear quadrupole coupling constants. The results are compared with the corresponding closedshell values and with those of some previous semiempirical and nonempirical all valence electron calculations. It is observed that the selected valence electron split‐shell molecular orbital method which involves the least amount of computations yields results in better agreement with experiment than other methods.