Abstract
A new united atom perturbation theory of the interaction of two atoms at small separations is described. The key feature is a similarity transformation of the Schrödinger equation which enables the cusp conditions to be satisfied at both nuclei and preserves the correct molecular symmetry. The first-order theory is examined in detail and compared with other united atom theories. Numerical calculations are presented for the ground states of the systems H
+
2
, HeH
2+
HeH, He
2
and Li
+
He, based mainly on Hartree-Fock wavefunctions for the united atoms, and are compared with accurate molecular calculations. The agreement is remarkably good for separations up to 1 bohr.
Cited by
48 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献