Seja bem-vindo

Research Article: High-accuracy DMBE potential energy surface for CNO(⁠ ⁠) and the rate coefficients for the C + NO reaction in the ⁠, ⁠, and states

Abstract: "An accurate potential energy surface (PES) for the lowest lying state of the CNO system is presented based on explicitly correlated multi-reference configuration interaction calculations with quadruple zeta basis set (MRCI-F12/cc-pVQZ-F12). The ab initio energies are fitted using the double many-body expansion method, thus incorporating long-range energy terms that can accurately describe the electrostatic and dispersion interactions with physically motivated decaying functions.

RESEARCH ARTICLE: SiS formation in the interstellar medium via SiH + S collisions

Abstract: One of the most important Si-bearing species in the intersellar medium is the SiS molecule. Thermal rate coefficients and other collisional properties are calculated for its formation via the title reaction using the quasi-classical trajectory method. An accurate representation of the HSiS potential energy surface is employed, which has been modelled from high-level ab initio calculations and a reliable description of long-range interactions as implied by the underlying double many-body expansion method.

Acesso à informação
Transparência Pública

© 2013 Universidade Federal do Espírito Santo. Todos os direitos reservados.
Av. Fernando Ferrari, 514 - Goiabeiras, Vitória - ES | CEP 29075-910