The stereochemistry of the intramolecular hydrogen bond is studied, using the CNDO/2 method
to calculate the potential energy surfaces which describe the movement of the hydrogen …

The use of large STO-NG expansions for testing algorithms and procedures designed for
the calculation of many-center molecular integrals with Slater basis functions was previously …

We present an economical technique for ensuring convergence of the open-and closed-shell
SCF methods. In this technique, the number of operations required is proportional to the …

The absorption and fluorescence spectra of fluorescein alcoholic medium, was obtained. The
variation in the spectra with the concentration and pH, show the different molecular forms …

The isoenergetic lines of van der Waals interaction between aromatic compounds and
electrophilic or nucleophilic agents in parallel planes are drawn in order to detect the best …

The potential surfaces for the butadiene + ethylene and l-hydroxybutadiene+acrolein reactions,
have been calculated (MINDO/2). A simplified study of the potential surface for several …

We present a new procedure for direct minimization of the RHF energy, which presents
advantages over SCF methods with respect to convergence rate and computational cost. In this …

We have used semiempirical (INDO and CNDO/2) and ab initio methods to calculate the
potential energy curve of malonaldehyde as a function of the 0-0 distance. The ab initio results …

CNDO/2 calculations on the geometry and stabilization energies of 12 p-benzoquinone
charge-transfer complexes with different donors are reported. Each complex is treated as a “…

The UV and visible spectra of radical cations of several phenothiazine derivatives were
studied using different solvents. The establishment of a relationship between these bands and …