Abstract
Chromium monocarbonyl (CrCO) is the simplest unsaturated transition metal carbonyl, and ab initio methods that include a dynamic electron correlation effect are necessary to calculate the molecular properties of CrCO. We employed post Hartree–Fock ab initio methods with various all‐electron basis sets to calculate the molecular properties of CrCO including the molecular structures, vibrational frequencies, and bond dissociation energy. The methods including triple excitation and a quadruple‐ζ level basis set are required to reasonably describe the molecular properties of CrCO. We found that the most efficient combination of theoretical method and basis set for this weakly interacting system is the unrestricted coupled‐cluster singles and doubles with perturbative triples (UCCSD(T)) with the Sapporo‐DKH3‐QZP basis set.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.