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:
It is found that ordinary STOs fall off too fast in the atomic region in many cases. A new type of basis set, which is more adaptable to the rather different requirements of the various atomic orbitals in an atom, is developed. The suggested functional form χ(r) = Nrn-1 exp{-α[(βr + 1)1/2 - 1]} contains the STOs as a limiting case. Calculations on a series of atoms from H to Zn show that the new basis gives better results than STOs for equal basis set size. The necessary integrals do not present any problem to evaluate.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560150405
