Recent experimental evidences of C7 cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry