A New Form of the Two-Center Integral and its Application in the Semiempirical LCAO MO Method

This reduction was interpreted as a readjustment of cr electrons which then »screen« the Coulomb interaction. A similar correction has been applied to the two-,center integral by Pariser and Parr~ with the polynomial interpolation formula or with-. a form suggested by Nishimoto and Matag

Application of the Screened Coulomb Potential to the Molecular System (H2)

The electronic correlation in atoms and molecules is the main problem of the ab-initio calculations. There are many methods that include the correlation between electrons

Application of the Screened Coulomb Potential to the Molecular System (H2)

The electronic correlation in atoms and molecules is the main problem of the ab-initio calculations. There are many methods that include the correlation between electrons

A Calculation of the ESR Parameters of the Hydrogen Bonded Complex Radical (H2NO ... HF)

The isotropic constant (a) and the dipolar tensor (B) have been calculated for the radical H2NO bonded to HF. The semiempirical SCF (INDO) method has been used to describe the electronic configuration of the complex radical H2NO ... HF. It is suggested that a and B of the proton from HF are amenable to experimental verification

A Calculation of the ESR Parameters of the Hydrogen Bonded Complex Radical (H2NO ... HF)

The isotropic constant (a) and the dipolar tensor (B) have been calculated for the radical H2NO bonded to HF. The semiempirical SCF (INDO) method has been used to describe the electronic configuration of the complex radical H2NO ... HF. It is suggested that a and B of the proton from HF are amenable to experimental verification

Calculation of Collective Modes in rt-electron Systems with RPA Method

The question of the existence of collective modes in molecular systems is currently attracting much attention both from the theoretical1 and experimental1• 2 point of view. In this study we used Random-Phase-Approximation~ to calculate the transition energies and intensities of three rt-electron systems: benzene, naphthalene and 1,3,5,7,9-decapentaene. Although it is an oversimplification in the framework of RPA the collective modes are defined as the modes the intensities of which are greatly enhanced in comparison with single transitions

A review on development and application of plant-based bioflocculants and grafted bioflocculants

Flocculation is extensively employed for clarification through sedimentation. Application of eco-friendly plant-based bioflocculants in wastewater treatment has attracted significant attention lately with high removal capability in terms of solids, turbidity, color, and dye. However, moderate flocculating property and short shelf life restrict their development. To enhance the flocculating ability, natural polysaccharides derived from plants are chemically modified by inclusion of synthetic, nonbiodegradable monomers (e.g., acrylamide) onto their backbone to produce grafted bioflocculants. This review is aimed to provide an overview of the development and flocculating efficiencies of plant-based bioflocculants and grafted bioflocculants for the first time. Furthermore, the processing methods, flocculation mechanism, and the current challenges are discussed. All the reported studies about plant-derived bioflocculants are conducted under lab-scale conditions in wastewater treatment. Hence, the possibility to apply natural bioflocculants in food and beverage, mineral, paper and pulp, and oleo-chemical and biodiesel industries is discussed and evaluated