A linear combination of atomic orbitals (LCAO) of the Slater type is used in a variational treatment of the HeH2+ ion to achieve excellent results for the ground state energy of this heteronuclear diatomic system. As in our recent treatment of H, we use orbitals with identical screening constants but with increasing principal quantum numbers and angular momentum. This strategy was feasible because of our ability to accurately evaluate all overlap integrals. Unlike even tempered Gaussian-type LCAO, our results become more accurate at large interatomic separations. Using two different screening constants (one type associated with each atom) proved to be unnecessary. © 1993 John Wiley & Sons, Inc.
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.