title: High level coupled cluster determination of the structure, frequencies, and heat of formation of water.
abstract: The molecular structure, harmonic and anharmonic frequencies and atomization energy of the water monomer have been re-examined with high level electronic structure methods. We estimate the uncertainties in our final, best values as SigmaD(e)+/-0.09 kcal/mol, r(e)(OH)+/-0.000 05 A, [measured angle]HOH+/-0.007 degrees, (omega(i),nu(i))+/-0.2 cm(-1) (stretches), and +/-0.3 cm(-1) (bend). These findings serve as a useful benchmark for more approximate techniques, and a careful breakdown of the component pieces illustrates some of the difficulties encountered in trying to achieve tightly converged properties.
authors.affiliation: Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA. dfeller@owt.com
authors.forename: David
authors.initials: D
authors.lastname: Feller
authors.forename: Kirk A
authors.initials: KA
authors.lastname: Peterson
mesh_terms: D016000:Cluster Analysis; D015394:Molecular Structure; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water