Abstract
A study of the energy differences between the 1 Pi u and 3 Pi u states of H2 has been undertaken, and differences in kinetic energies, electron-nuclear attraction energies, and interelectronic repulsion energies are also given for a range of internuclear separations 0.5 au<or=R<or=5.0 au. Wavefunctions for both states were calculated as part of the study, using a basis set of twenty Slater-type orbitals to do a self-consistent-field calculation followed by configuration interaction. Optimized exponents were used for the most important orbitals at each internuclear separation. It has been found that the interelectronic repulsion energy of the triplet is greater than that of the singlet, and that the triplet lies lower in energy because of its greater electron-nuclear attraction energy.
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 callMore From: Journal of Physics B: Atomic and Molecular Physics
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.
