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Electronic structure of CuX y (X = B, C, N, O, F; y = 0, +1, −1)
Author(s) -
Ferrão Luiz Fernando A.,
RobertoNeto Orlando,
Machado Francisco B. C.
Publication year - 2008
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.21733
Subject(s) - diatomic molecule , dissociation (chemistry) , chemistry , atomic physics , bond length , electronic structure , atom (system on chip) , ground state , molecule , computational chemistry , crystallography , physics , crystal structure , organic chemistry , computer science , embedded system
In this work, a comparative study of the ground electronic state spectroscopic properties of diatomic molecules formed by the cooper (Cu) atom with the second period elements (B, C, N, O, and F) was performed. The CCSD(T) approach and DFT using GGA (BP86 and BPW91) and H‐GGA (B3LYP) methods have been applied, using Wachters + f basis sets for the cooper atom and aug‐cc‐pVTZ for the second period elements. The results are in good agreement with available theoretical and experimental data available. The GGA functionals have good performance to describe bond lengths and harmonic vibrational frequencies, whereas B3LYP method presents better performance to describe dissociation energies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008