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:
The semiempirical MO method SINDO1 is extended to second-row atoms from sodium to chlorine. The basis set has a provision to include d orbitals. To retain rotational invariance in a d orbital set, a number of hybrid integrals has to be included that invalidate the zero differential overlap (ZDO) assumption even in a symmetrically orthogonalized basis set. The inclusion of d orbitals rendered the set-up of integral calculation of the original INDO method impractical. Instead of one subroutine for each integral, all explicitly calculated integrals (overlap, core, electronic repulsion) are now contained in a single subroutine under unifying aspects. The parametrization scheme includes pseudopotentials and adjusts the total energy under inclusion of zero point energies to experimental heats of formation of ground states. The vibrational frequencies for the calculation of zero point energies are obtained from calculated force constants and G matrix elements by a scaling procedure. The results for geometries, energies, and dipole moments are compared with MNDO data.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320209
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