Abstract
The numerical evaluation of certain two-centre molecular integrals involving one-electron Green's functions is considered. Considerable improvement is realized over earlier calculations when semi-analytic methods are employed using Fourier transforms to reduce the order of the multiple quadratures. The resulting triple integrals are evaluated using improved polar grids which yield almost machine accuracy on utilizing Gaussian quadrature prescriptions. For illustration, integrals arising from two alternative variational functionals are evaluated and the corresponding energy curves compared for theH2+ ion, thus providing an assessment of the validity of the Born-Oppenheimer separation embodied in one of the functionals.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
