Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575277 | Chemical Physics | 2005 | 10 Pages |
Abstract
A multireference configuration interaction (MRCI) approach, based on complete-active-space self-consistent-field (CASSCF) wave functions and correlation-consistent polarized-valence quintuple-zeta (cc-pV5Z) basis sets were employed to revise the lowest-lying singlet, triplet, and quintuplet electronic states of SiC, correlating with the two lowest-lying atomic dissociation channels. Besides describing the already known electronic states, excitation energies, equilibrium internuclear distances, dissociation energies, and spectroscopic constants for sixteen new electronic states will be reported.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Antonio Carlos Borin, João Paulo Gobbo, Renata de Souza Batista, Luiz Guilherme M. de Macedo,