Compact effective potentials and efficient sharedhyphen;exponent basis sets for the firsthyphen; and secondhyphen;row atoms

摘要

Compact effective potentials, which replace the atomic core electrons in molecular calculations, are presented for atoms in the first and second rows of the periodic table. The angularhyphen;dependent components of these potentials are represented by compact onehyphen; and twohyphen;term Gaussian expansions obtained directly from the appropriate eigenvalue equation. Energyhyphen;optimized Gaussian basis set expansions of the atomic pseudohyphen;orbitals, which have a common set of exponents (shared exponents) for thesandporbitals, are also presented. The potentials and basis sets have been used to calculate the equilibrium structures and spectroscopic properties of several molecules. The results compare extremely favorably with corresponding allhyphen;electron calculations.