External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...

The Self Consistent Reaction Field (SCRF) theory of electrostatic medium effects representation is used as the basis to derive the molecular orbital energy shifting induced by electrostatic external effects, coming from ...

The linear and nonlinear theory of circularly-polarized Alfvdn and ion-cyclotron waves in multicomponent plasmas is reviewed. It is shown that minor heavy- ion components play an important role in the dispersive properties ...

Se estudia el análisis por reflexión total de rayos X; para ello se construye y caracteriza un dispositivo, denominado guía de haz, el cual asegura la irradiación de la muestra en condiciones de reflexión total. Se analizan ...

The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory ...

Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the ...

We study particle current in a recently proposed model for coherent quantum transport. In this model, a system connected to mesoscopic Fermi reservoirs (meso-reservoir) is driven out of equilibrium by the action of ...

First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh–Schrödinger perturbation theory and an SCF‐LCAO basis. The σ contribution ...