Molecular multipole moment calculations using universal systematic sequences of even-tempered basis sets

Abstract

Higher order multipole moments for the ground states of the HF, CO and N₂ molecules are calculated using the matrix Hartree-Fock ansatz. Calculations are reported for a universal systematic sequence of even-tempered basis sets of cartesian gaussian-type functions and the behaviour of the calculated higher order multipole moments with increasing size of basis set is examined. Distributed multipole analyses are also reported.

Additional information

Notes on contributors

D.G. Bounds

Ramsay Memorial Fellow.

S. Wilson

S.E.R.C. Advanced Fellow.