화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.109, No.29, 6549-6554, 2005
Ab initio investigation of the electronic structure and bonding of the HC(N-2)(x)(+) and HC(CO)(x)(+) cations, x = 1, 2
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 (3)Sigma(-) and (1)A(1) symmetries, respectively. All four charged species are well bound with binding energies ranging from 81 [HC(N-2)(+) ((X) over tilde (3)Sigma(-)) -> CH+(a(3)Pi) + N-2(X(1)Sigma(g)(+))] to 178 [HC(CO)(2)(+)((X) over tilde (1)A(1)) -> CH+(X(1)Sigma(+)) + 2CO(X(1)Sigma(+))] kcal/mol. It is our belief that the (X) over tilde (1)A(1) states of HC(N-2)(2)(+) and HC(CO)(2)(+) are isolable in the solid state if combined with appropriate counteranions.