Abstract
The implementation of analytical geometry gradients within the framework of the relativistic density functional procedure described earlier allows the calculation of the geometrical structure and bond dissociation energies of polyatomic molecules. This has been done for the nine transition metal carbonyls M(CO)n (n=6: M=Cr, Mo, W; n=5: M=Fe, Ru, Os; n=4: M=Ni, Pd, Pt). To determine the first metal–carbonyl bond dissociation energy, a complete geometry optimization of the fragments M(CO)n−1 has been performed, and the energy differences have been corrected for the basis set superposition error (BSSE). The same procedure has been applied to the molecular structure of the nine complexes M(CO)5L (M=Cr, Mo, W; L=N2, CS, NO+) and their M–L bond dissociation energies. The results are in good agreement with quasirelativistic density functional and high-level ab initio calculations. In most cases, the agreement with experimental values, where available, is good as well.
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.