Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

In the finite field (FF) treatment of vibrational polarizabilities and hyperpolarizabilities, the field-free Eckart conditions must be enforced in order to prevent molecular reorientation during geometry optimization. These conditions are implemented for the first time. Our procedure facilities identification of field-induced internal coordinates that make the major contribution to the vibrational properties. Using only two of these coordinates, quantitative accuracy for nuclear relaxation polarizabilities and hyperpolarizabilities is achieved in π-conjugated systems. From these two coordinates a single most efficient natural conjugation coordinate (NCC) can be extracted. The limitations of this one coordinate approach are discussed. It is shown that the Eckart conditions can lead to an isotope effect that is comparable to the isotope effect on zero-point vibrational averaging, but with a different mass-dependence

Key competences in the new ventures: a model for evaluating

This research studies from an internal view based on the Competency-Based Perspective (CBP), key organizational competencies developed for small new business. CBP is chosen in an attempt to explain the differences characterizing the closed companies from the consolidated ones. The main contribution of this paper is the definition of a set of key organizational competencies for new ventures from services and low technology based sectors. Using the classification proposed by [1] and a review of the entrepreneurship literature, the main competencies were defined and classified as: managerial, input-based, transformation-based, and output-based competencies. The proposed model for evaluating new ventures organizational competence is tested by means of Structural Equation

Key strategic issues affecting the airline industry

Scheduled and charter airlines: current issues and future developments - Key characteristics of airline markets - Market penetration of low cost scheduled airlines - Recent developments in the charter sector - Future prospects

Key Issues on the Brazilian Foreign Policy (Coyuntura)

El artículo trata sobre diferentes visiones de la política exterior brasilera. Primero introduce las principales directivas de la política exterior: desarrollo económico y social, así como delimitación limítrofe con los países de América del Sur. La segunda establece la situación de las relaciones de Brasil luego de la guerra fría, con algunos países y regiones en el mundo: Estados Unidos, Unión Europea, América Latina, China, África, India y otras regiones. Finalmente se refiere a los intereses nacionales brasileros en las Naciones Unidas en campos como energía, medio ambiente y defensa.