Density functional and ab initio studies on structures and energies of the ground state of CrCO

Abstract

CrCO was studied using density functional theory (DFT) and ab initio methods. We obtained the two-dimensional potential energy surface (PES), geometry, and vibrational frequencies for CrCO in a septet state. Two minimum structures were found in the CCSD(T) calculation, including a local minimum that is a weak van der Waals (vdW) complex. All DFT methods yield only one minimum structure. We demonstrate that the bond dissociation energy (0.50 kcal/mol) and vibrational frequency (1981.1 cm(-1)) of CrCO calculated using CCSD(T) are in better agreement with experimental values (< 1.5 kcal/mol and 1977 cm(-1)) than any of the reported theoretical studies. (c) 2006 Wiley Periodicals, Inc.