ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A major impediment to achieving accurate solutions of the momentum-space Hartree-Fock equation in fully numerical form lies in the error caused by the truncation of momentum space. We use a coordinate transformation, which is characterized by P = tan(α/2), thus avoiding this truncation to achieve accurate solutions of the Hartree-Fock equation. Using this approach, we have re-examined the He model problem previously analyzed by Delhalle and Defranceschi [Intern. J. Quantum Chem. Symp. 21 425 (1987)]: The kinetic, nuclear attraction and Coulomb repulsion energies of the He atom have been evaluated using both conventional spherical polar momentum coordinates, (p, θ, ϕ) and the transformed coordinates, (α,θ,ϕ) in order to compare their accuracies. We have performed a number of fully numerical calculations on the H+2 ion in order to examine the influence of the number of points in the mesh on the accuracy of the computed total electronic energy of the diatomic molecule.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340848
