RT Journal Article
SR Electronic
T1 Exact formula for the dipole moment of a one-electron diatomic molecule
JF Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences
JO Proc R Soc Lond A Math Phys Sci
FD The Royal Society
SP 373
OP 392
DO 10.1098/rspa.1985.0104
VO 401
IS 1821
A1
A1
YR 1985
UL http://rspa.royalsocietypublishing.org/content/401/1821/373.abstract
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.