TY - JOUR
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
SP - 373
LP - 392
M3 - 10.1098/rspa.1985.0104
VL - 401
IS - 1821
AU -
AU -
Y1 - 1985/10/08
UR - http://rspa.royalsocietypublishing.org/content/401/1821/373.abstract
N2 - 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.
ER -