화학공학소재연구정보센터
Chemical Physics Letters, Vol.512, No.1-3, 44-48, 2011
Ab initio study of the ground and excited states of the zinc sulfide diatomic system, ZnS
The electronic structure of the ground and excited states of the ZnS species has been investigated by variational multireference and, in some cases, coupled-cluster techniques employing augmented basis sets of quintuple-zeta quality. Full potential energy curves are reported for 18 states. The nature of the bonding for the lowest electronic states is discussed in some detail. (C) 2011 Elsevier B. V. All rights reserved.