Structure and harmonic frequencies of ketenyl radical from UHF, MBPT(2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The results are in good agreement with the available experimental information. In addition, we also present those geometrical parameters and harmonic frequencies which are not available from experiment.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry