Article ID Journal Published Year Pages File Type
9575277 Chemical Physics 2005 10 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , , ,