Energy-optimized, near Hartree–Fock quality GTO basis sets are reported for the first-row (Li to Ne) and third-row (K to Kr) atoms. The most accurate basis sets reported for the first row are (18s13p) sets which are within 4 μEH of the numerical Hartree–Fock (NHF) results. For B to Ne basis... mehr

Summary Energy-optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed; (24s 16p 10d) and (26s 16p 10d) sets which we expand to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd,... mehr

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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