QR-SCMEH-MO calculations on NdO and UO

Autor: Edward A. Boudreaux, Eric Baxter
Rok vydání: 2002
Předmět:
Zdroj: International Journal of Quantum Chemistry. 90:629-633
ISSN: 1097-461X
0020-7608
DOI: 10.1002/qua.973
Popis: Electronic structures and chemical bonding within the NdO and UO molecules have been studied computationally via the QR–SCMEH–MO (quasirelativistic–self-consistent modified extended Huckel–molecular orbital) method. This is a non-ab initio, self-consistent, nonempirical routine that accounts for correlation in an approximate way. It also incorporates other features so as to account for all electron interactions. Both molecules were found to be bonding [contrary to a report based on ab initio density functional theory (DFT)–SCF relativistic calculations on UO]. The covalency in UO is somewhat greater than that of NdO, which for all practical purposes is mostly electrostatic. Good agreement between calculated and observed bond dissociation energies and ionization potentials have been obtained. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
Databáze: OpenAIRE
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