PT - JOURNAL ARTICLE
AU -
AU -
TI - Exact formula for the dipole moment of a one-electron diatomic molecule
DP - 1985 Oct 08
TA - Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences
PG - 373--392
VI - 401
IP - 1821
4099 - http://rspa.royalsocietypublishing.org/content/401/1821/373.short
4100 - http://rspa.royalsocietypublishing.org/content/401/1821/373.full
SO - Proc R Soc Lond A Math Phys Sci1985 Oct 08; 401
AB - It is shown that the dipole moment function, μ(R, Za, Zb), for an arbitrary bound electronic state of a one-electron diatomic molecule, with inter-nuclear distance R and atomic numbers Za, Zb may be expressed exactly in terms of the separation eigenconstant C and the electronic energy eigenvalue W of the Schrödinger equation by means of the Hellmann-Feynman theorem and a new recursion relation. The formula is used to investigate the behaviour of μ in the vicinity of the united atom and when the nuclei are far apart. The generalization required to extend the relation to other expectation values is derived in an appendix.