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:
Fully numerical two-dimensional Hartree-Fock-Slater calculations are reported for the diatomic molecules B2, C2, N2, CO, O2, F2, and BF. The model is identical to Becke's but the numerical method is different. Fully numerical ground-state total and orbital energies are reported for the first time. The basis-set truncation error in the LCAO calculations of Dunlap, Connolly, and Sabin influence the third and fourth decimals (in a.u.) of ET and εi respectively. Benchmarks of improved accuracy are provided for dissociation energies, bond lengths, and electronic multipole moments for future assessment of basis-set errors.
Additional Material:
11 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270509
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