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 comparison of Roothaan-Hartree-Fock methods (both restricted and unrestricted) with density functional ones (LCAO-Xα and cellular MS-Xαβ) is made using as test case the He22 + molecular ion. It is shown the analogy that exists between RHF and symmetry-adapted LCAO-Xα potential energy curves, as well as between UHF and symmetry-unconstrained LCAO-Xα ones. The influence of symmetry adaptation on the overall behavior of the potential energy curve is also discussed. Finally, the difference in the behavior of the LCAO-Xα and cellular MS-Xαβ calculations is explained as an artifact of the space partitioning in the latter technique. It is concluded that LCAO-Xα method is superior to cellular MS-Xαβ because it requires less effort to reach the same results and that the general behavior is similar to UHF, although the former affords a better equilibrium bond distance and a worse energy barrier than the latter.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270511
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