An alternative multipolar expansion for intermolecular potential functions.
We have derived a new multipolar expansion for intermolecular potential-energy functions with applications in molecular physics, theoretical chemistry, and mathematical physics. The new formulation employs a separation of radial and angular terms with a simple index structure that leads to computational efficiency and ease of physical interpretation. For the case of the Coulomb interaction, we compare the present formulation with two conventional multipole expansions: the Cartesian tensor and the irreducible spherical tensor expansions. The new formalism leads to efficient numerical algorithms that are useful for general applications beyond intermolecular potentials. In addition to the electrostatic Coulomb interaction, we illustrate the formalism with applications to special function theory and a bipolar expansion involved in potential theory.
Chao
Sheng Der
SD
Theoretical Division, Group T-12, Mail Stop B268, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Kress
Joel D
JD
Redondo
Antonio
A