An ab initio investigation of N2⋯CO+

Abstract

Recent experiments have indicated that the interaction between CO⁺ and N₂ is fairly strong; certainly stronger than would be expected from electrostatic considerations alone. We present calculations using ab initio molecular orbital theory that support the experimental findings, suggesting a binding between CO⁺ and N₂ of the order of 100 kJ mol^–1. However, most of this binding is the result of long-range interactions and there is little evidence for the formation of an incipient ‘chemical bond’.