Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?

TY - JOUR

T1 - Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?

AU - Avery, John Scales

AU - Avery, James Emil

PY - 2009/10/6

Y1 - 2009/10/6

N2 - A method is proposed for using isoenergetic configurations formed from many-center Coulomb Sturmians asa basis for calculations on N-electron molecules. Such configurations are solutions to an approximate N-electronSchrödinger equation with a weighted potential, and they are thus closely analogous to the Goscinskianconfigurations that we have used previously to study atomic spectra. We show that when the method is appliedto diatomic molecules, all of the relevant integrals are pure functions of the parameter s=kR, and thereforethey can be evaluated once and for all and stored.

AB - A method is proposed for using isoenergetic configurations formed from many-center Coulomb Sturmians asa basis for calculations on N-electron molecules. Such configurations are solutions to an approximate N-electronSchrödinger equation with a weighted potential, and they are thus closely analogous to the Goscinskianconfigurations that we have used previously to study atomic spectra. We show that when the method is appliedto diatomic molecules, all of the relevant integrals are pure functions of the parameter s=kR, and thereforethey can be evaluated once and for all and stored.

U2 - 10.1021/jp9040502

DO - 10.1021/jp9040502

M3 - Journal article

C2 - 19807119

SN - 1089-5639

VL - 113

SP - 14565

EP - 14572

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 52

ER -