Theoretical study of linear C n ( n=6−10) and HC nH ( n=2−10) molecules

Abstract

The geometric and electronic structures and the total and binding (chemisorption) energies of linear C n ( n=6−10) and HC n H ( n=2−10) molecules have been predicted via RHF ab initio calculations. For C n clusters the bonding structures are predicted to be cumulene type, with n-even clusters having triplet ground states and n-odd species having singlet ground states. For HC n H molecules, the n-even species are predicted to have singlet ground states with polyyne-type bonding while the n-odd molecules are predicted to have triplet ground states with intermediate cumulene—polyyne-type bonding.