Systematic Coupled-Cluster Investigation of Structure and Vibrational Frequenciesof the Lowest Electronic States of Ketenyl Radical

摘要

Structure and harmonic frequencies of ketenyl radical from UHF, MBPT(2), CCSD andCCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure or 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. ketenyl, radical, ab initio, vibrational spectrum.