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:
Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for single-center expansions. The basis orbitals depend exponentially upon α(r - ρ)2 where r and ρ are the distance from center to electron and to a variationally scaled spherical shell, respectively. Comparisons are made between these so-called Gaussian shell orbitals (GSO) and the conventional GTO and STO bases for single-center calculations. A preliminary comparison on H2+ using a single GSO, a non-integer STO, and a GTO gives the optimized energies: -0.51089 a.u., -0.50504 a.u., and -0.50422 a.u., respectively.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560090406
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