The bond energies of eight chemically bound diatomics are computed using several basis sets with and without bond functions (BF). The bond energies obtained using the aug-cc-pVnZ+BF basis sets (with a correction for basis set superposition error, BSSE) tend to be slightly smaller that the results... mehr

In general, when computing intensities for polyatomics, one has to interpolate the dipole moment function obtained from ab initio calculations. For some high overtones of the water molecule, the computed intensities can be very sensitive to the way in which the interpolation is done. Our previous... mehr

Chemisorption of oxygen and hydrogen atoms onto a 13 atom aluminum cluster is investigated theoretically. Oxygen atoms are found to remain on the outside of the cluster, and at low coverage, to expand the Al–Al bond length by 0.42 bohr. Hydrogen atoms penetrate into the cluster resulting in a... mehr

The bond dissociation energies of CH4, C2H2, and their fragments are investigated using basis set extrapolations and high levels of correlation. The computed bond dissociation energies (De) are accurate to within 0.2 kcal/mol. The agreement with the experimental (D0) values is excellent if we... mehr

Based on accurate ab initio calculations, we estimate the successive binding energies of one and two waters to Sr+ to be 25±3 and 23±3 kcal/mol. These are about 10 kcal/mol smaller than the experimental values. Since both experiment and theory are expected to be highly accurate, an alternative... mehr