Theoretical study of GeHn, AsHn, and SeHn@B:Bond dissociation energies

摘要

Abinitiomolecular orbital theory (Moslash;llerndash;Plesset perturbation theory to fourth order and new basis sets developed for Ge, As, and Se) is used to calculate the atomization energies of GeHn(n=1ndash;4), AsHn(n=1ndash;3), and SeHn(n=1ndash;2). Good agreement is found with the experimental bond dissociation energies of these hydrides derived from recent photoionization studies. The theoretical energies are combined with experimental data on the isolated atoms to determine ideal enthalpies of formation at 0 K for these hydrides, which are expected to have an accuracy of about plusmn;3 kcal/mol (plusmn;0.15 eV).