ZINDO computer program

To simplify the Hartree-Fock problem, Pople introduced CNDO/1 (1965), then CNDO/2 (1967), and then INDO (1967) to yield computer programs that mimic ab initio programs with a minimum of fuss. Jaffe66 improved CNDO to fit spectroscopic absorptions (with a minimum of Cl) this was CNDO/S (1968). Later, Dewar67 introduced MINDO/3 (1975), then MNDO (1977), AMI (1985), and PM3 (1989). For transition metals, Zerner68 introduced ZINDO (1984) these were progressive improvements on INDO, but parameterized to fit thermochemical data, dipole moments, absorption spectra, and so on, to the fitful extent that they are available from experiment. 

Computational chemistry, which can predict the spectra of a variety of compounds that cannot be obtained in their pure form, was used to study the highly sensitive detection of bromate in ion chromatography. Several possible ions, molecules and their complexes were constructed by a molecular editor, and optimized by MM2 and MOPAC (PM3) calculations. Their possible electronic spectra were then obtained by the Zerner s Intermediate Neglect of Differential Overlap (ZINDO) (INDO)-Visualyzer in the CAChe program. The Amax of the spectra and the transition dipoles were calculated using the ProjectLeader program. Comparison of the experimental and predicted results indicated that Brs" was the probable reaction product, and that N02 and ClO accelerated the reaction. ... 

In Sections 11.2 and 11.3, highly sensitive detection mechanisms involving bromate formation and chemiluminescence were quantitatively analyzed using computational chemical methods. In the case of bromate, the MOPAC/ZINDO in CAChe programs were used to calculate spectra, while in the case of chemiluminescence, a MOPAC/PM5 program was used to calculate ape values as indicators of electron localization. 

Zemer, M. In Reviews in computational Chemistry, vol. 2 Lipkowitz, K. B. Boyd, D.B., Eds. VCH New York, 1991 p 313 ZINDO, A General Semiempirical Program Package Dept, of Chemistry, The University of Florida, Gainsville Florida, 1995 Zemer, M. In Metal-Ligand Interactions from Atoms, to Clusters, to Surfaces, Salahub, D. R., Russo, N., Eds. Kluwer 1992 p 101. 

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