Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?
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Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations? / Avery, John Scales; Avery, James Emil.
In: Journal of Physical Chemistry A, Vol. 113, No. 52, 06.10.2009, p. 14565–14572.Research output: Contribution to journal › Journal article › Research › peer-review
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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
VL - 113
SP - 14565
EP - 14572
JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
SN - 1089-5639
IS - 52
ER -
ID: 15433267