The many-body perturbation theory and the coupled cluster method with first-order correlation orbitals are used to study the structure of the linear C5 molecule. Calculations produce the equilibrium geometry with the outer and inner bond lengths equal to 1.294 and 1.287 Å, respectively. This corresponds to the equilibrium rotation constant, Be, of 0.08442 cm-1.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry