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Analytical potential energy functions and theoretical spectroscopic constants for MX/MX − (MGe, Sn, Pb; XO, S, Se, Te, Po) and LuA (AH, F) systems: Density functional theory calculations
Author(s) -
Jalbout Abraham F.,
Li XinHua,
AbouRachid Hakima
Publication year - 2006
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.21159
Subject(s) - density functional theory , chalcogenide , wave function , chemistry , computational chemistry , function (biology) , thermodynamics , quantum chemical , physics , atomic physics , quantum mechanics , molecule , organic chemistry , evolutionary biology , biology
Abstract The molecular spectroscopic constants for the chalcogenide complexes MX (MGe, Sn, Pb; XO, S, Se, Te, Po) and their corresponding MX − anions are presented with the LSDA/SDD, B1LYP/SDD, and B3LYP/SDD methods. Although many methods were attempted, only the most promising results are reported. We show that the best results are obtained by LSDA/SDD calculations, and thus this method is emphasized as an illustrative example of our methodology. The potential energy curves and physical property characterizations for X 1 ∑ + state of LuH and LuF are presented with a variety of density functional theory (DFT) methods. Comparisons with wave function‐based treatments (HF, MP2, CCSD, QCISD) are made in addition to experimental correlations. We show that the best results are obtained by the B3LYP/SDD method for LuH, and the MPW1PW91/SDD method for LuF. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007