Structure and thermodynamics of gaseous oxides, hydroxides, and mixed oxohydroxides of chromium:: CrOm(OH)n (m, n = 0-2) and CrO3.: A computational study

The geometric structure of nine gaseous molecules obeying the generic formula CrOm(OH)(n) has been determined by gradient-corrected density functional theory, with good agreement with experimental values where available. Cr-ligand bond energies have been determined for all of the molecules by use of the high-level ab initio method CCSD(T) in conjunction with PCI-X and G2(MP2/CC) extrapolation schemes. In combination with computed harmonic vibrational frequencies, the bond dissociation energies are used to form enthalpies of formation. The resulting set represents the best set of consistent values available for the title molecules.