ACCURATE HEATS OF FORMATION FOR PHN, PHN-(, AND PHN)

Accurate heats of formation are computed for PHn and PHn+, for n = 1-3 , and for PHn-, for n = 1-2. The geometries and vibrational frequencie s are determined at the B3LYP level of theory. The energetics are dete rmined at the CCSD(T) level of theory. Basis set limit values are obta ined by extrapolation. Spin-orbit effects are taken from experiment. T he temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300 to 4000 K and fit to a polynomial. (C) 1998 Elsevier Science B.V.