Abstract
Hartree-Fock force constant calculations employing the 6–311G ** basis augmented with (optimized) inner-shell (short-range) polarization functions are presented for OH −, HF, and HCN. A significant lowering of the quadratic stretching force constant is observed at the SCF level. Also presented are determinations of the quadratic stretching force constant of HF and the CN stretching force constant in HCN at the TZ+2P CI level of theory in which one of the sets of polarization functions has been “optimized” to account for inner-shell or short-range polarization. The hydrogen fluoride CI quadratic stretching force constant agrees with the experimentally determined value to within one third of one percent. The CI hydrogen cyanide CN stretching force constant is much improved over the TZ+P CI value, but the improvement over the TZ+2P CI SD value of Pulay et al. is only modest.
Published Version
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