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First‐row transition‐metal hydrides: A challenging playground for new theoretical approaches
Author(s) -
Barone Vincenzo,
Adamo Carlo
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:3<443::aid-qua11>3.0.co;2-a
Subject(s) - dipole , transition metal , cationic polymerization , series (stratigraphy) , hartree–fock method , density functional theory , hybrid functional , chemistry , bond length , computational chemistry , atomic physics , physics , molecule , quantum mechanics , paleontology , biochemistry , organic chemistry , biology , catalysis
A self‐consistent hybrid Hartree‐Fock/density 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. © 1997 John Wiley & Sons, Inc.