Abstract

Various types of electron density have been calculated for the H2 molecular using accurate wavefunctions expressed in terms of explicitly correlated Gaussian-type geminals. The difference density (with respect to the densities of free atoms superimposed at the molecular geometry) has been averaged over vibrations and rotations. The other densities considered include the difference density with respect to the Hartree-Fock density, the radial density, the density along the molecular axis and the density describing the correlation hole.

Full Text
Paper version not known

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 call

Disclaimer: 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.