Chemical Physics Letters, Vol.354, No.1-2, 148-155, 2002
A coupled cluster study of linear C-7: no evidence of floppiness
Linear C, has been studied by means of coupled cluster calculations including connected triple substitutions (variant CCSD(T)) and a large basis set of 385 contracted Gaussian type orbitals. The calculations indicate that linear C-7 is a fairly normal semi-rigid molecule with no sign of floppiness. In particular, excitation of the bending vibration with lowest wavenumber (nu(11)) produces only a 0.2% change in the rotational constant. The results of the present calculations are at variance with an experimental study by Heath and Saykally. A renewed analysis of the experimental data and possible remeasurement is strongly recommended. Rovibrational transitions within the nu(11) band of linear C7 are predicted around 70 cm(-1) and thus rather close to transitions within the nu(2) band of non-rigid C-3 but with very different spacing. (C) 2002 Elsevier Science B.V. All rights reserved.