Gaussian basis sets for polyatomic molecules containing first- and second-row atoms

摘要

Contracted Gaussian basis sets plus polarization functions generated from the improved generator coordinate Hartree-Fock (HF) method are used to calculate some physical and chemical properties of the following molecules: CH4, NH3, H2O, SiH4, PH3, and H2S. Ground-state HF total energies and, at the HT and second-order Moller-Plesset levels, geometrical parameters, harmonic vibrational frequencies, and electric dipole moments are evaluated and compared with the corresponding experimental values and with those calculated with the 6-311G** basis sets. (C) 2003 Wiley Periodicals, Inc. [References: 19]