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Theoretical study of beryllium (II) complexes using CATIVIC: New parametric method
Author(s) -
Martínez Ramón,
Brito Felipe,
Araujo Mary Lorena,
Ruette Fernando,
Sierraalta Aníbal
Publication year - 2003
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/qua.10786
Subject(s) - chemistry , beryllium , ab initio , ion , density functional theory , computational chemistry , character (mathematics) , atomic physics , excitation , physics , quantum mechanics , geometry , mathematics , organic chemistry
Calculations of several beryllium complexes {[Be(H 2 O) n ] 2+ ( n = 1–4), [BeOH(H 2 O) n ] + ( n = 1–3), and [Be(OH) 2 (H 2 O) n ] ( n = 1, 2)} were carried out to compare different ab initio (density functional theory, MP2) and parametric (PM3(tm), CATIVIC) methods. Results show that the parametric method CATIVIC gives geometries and energies closer to the ab initio geometries than the PM3(tm) method due to the inclusion of the atomic excitation energies of the neutral atoms as well as the ions and to the dependence of the molecular parameters on the system charge. The molecular electronic density analysis of the BeO bonds shows that the Be–water interaction in the [Be(H 2 O) n ] 2+ complexes can be considered as a closed‐shell interaction with a σ character in the bond while in the [Be(OH) 2 (H 2 O) n ] complexes the Bewater bond have π character. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004