Abstract

In an earlier paper, we described a simple version of spin-free calculations of the energy of two three-electron systems, HeH and H3. Here, we extend our treatment to LiH+ and to two four-electron systems, LiH and BeH+. The necessary extensions are not trivial, but we are still able to obtain energies in atomic units consistent to at least four figures using very simple approximate wave functions. The wave functions used are given in the text, and are based on two-centre molecular orbitals consisting of exponential functions with varied exponents. Our procedures may be viewed as a convenient fusion of the classic valence-bond and molecular-orbital approaches to molecular structure.

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.