Ab Initio Investigation of the Electronic Structure and Bonding of the HC(CO)_x~+ Cations,x=1,2

摘要

Employing the coupled-cluster approach and correlation consistent basis sets of triple and quadruple cardinality,we have investigated the electronic structure and bonding of the HC(N_2)_x~+ and HC(CO)_x~+,x=1,2,molecular cations.We report geometries,binding energies and potential energy profiles.The ground states of HC(N_2)~+,HC(CO)~+ and HC(N_2)_2~+,HC(CO)_2~+ are of~ 3SIGMA~- and ~1A_1 symmetries,respectively.All four charged species are well bound with binding energies ranging from 81 [HC(N_2)~+ (X~3SIGMA~-)->CH~+(a~3PI)+N_2(X~1SIGMA_g~+)] to 178 [HC(CO)_2~+(X~1A_1) ->CH~+(X~1SIGMA~+)+2CO(X~1SIGMA~+)] kcal/mol.It is our belief that the X~1A_1 states of HC(N_2)_2~+ and HC(CO)_2~+ are isolable in the solid state if combined with appropriate counteranions.