First-row transition-metal hydrides: A challenging playground for new theoretical approaches

✍ Scribed by Vincenzo Barone; Carlo Adamo

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 190 KB
• Volume: 61
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)61:3<443::aid-qua11>3.0.co;2-a

✦ Synopsis

A self-consistent hybrid Hartree᎐Fockrdensity functional method was validated by computing a number of properties for the whole series of neutral and cationic hydrides of first-row transition metals. The binding energies for the cationic species are significantly improved with respect to those provided by standard density functionals, reaching an accuracy comparable to that of the most sophisticated post-Hartree᎐Fock approaches. The results are slightly worse for neutral species, although the improvement with respect to conventional density functionals is still significant. At the same time, the computed bond lengths and dipole moments are in remarkable agreement with the available experimental data.