Gaussian functions in Hylleraashyphen;configuration interaction calculations. II. Potential curves for thebthinsp;3Sgr;+uand theethinsp;3Sgr;+ustates of hydrogen

摘要

The Hylleraashyphen;CI method with Cartesian Gaussian basis functions has been used to calculate the potential energy curve of the repulsivebthinsp;3sum;+ustate of the hydrogen molecule at internuclear distancesRranging from 1.0 to 12.0 bohrs. At smallR, sizable improvements over the best previous calculations using elliptical coordinates are reported. The potential curve for the boundethinsp;3sum;+ustate is also reported, as a byhyphen;product since it compares very well with the best conventional CI results.