We herein present an experiment where the concentrations of tartrazine, sunset yellow and amaranth in samples containing these three food dyes are determined by system of equations (SE) and classical least squares (CLS) multivariate calibration methods using light absorption data. Firstly, concentrations are obtained by means of the well-known SE method, that is, by solving a set of three linear equations in which the Beer-Lambert’s proportionality coefficients are obtained from analytical curves. Then, it is shown that the CLS method is a natural extension to SE, with an arbitrarily large number of equations. Nevertheless, within the CLS method, the unknown coefficients are found using mixtures with known concentrations of each dye. In order to introduce the students to the basics of algorithms and numerical computations, data treatment is performed in a command-line fashion using a freely available software. Advantages of multivariate calibration models over univariate ones are made clear, and the performance of the CLS and SE methods is compared based on the root-mean-square error.

The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.

In this paper a methodology for the computation of Raman scattering cross-sections and depolarization ratios within the Placzek Polarizability Theory is described. The polarizability gradients are derived from the values of the dynamic polarizabilities computed at the excitation frequencies using ab initio Linear Response Theory. A sample application of the computational program, at the HF, MP2 and CCSD levels of theory, is presented for H2O and NH3. The results show that high correlated levels of theory are needed to achieve good agreement with experimental data.