Perturbation theory of short-range atomic interactions
1970 ◽
Vol 317
(1531)
◽
pp. 545-574
◽
Keyword(s):
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.
Keyword(s):
2015 ◽
Vol 57
(2)
◽
pp. 157-185
◽
1971 ◽
Vol 3
(3)
◽
pp. 271-362
◽
1963 ◽
Vol 14
(2)
◽
pp. 148-155
◽
Keyword(s):