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 |
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| Authors: | Abraham F Jalbout Xin‐Hua Li Hakima Abou‐Rachid |
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| Institution: | 1. NASA Astrobiology Institute and Department of Chemistry, The University of Arizona, Tucson, AZ 85721, USA;2. Abraham F. Jalbout, NASA Astrobiology Institute and Department of Chemistry, The University of Arizona, Tucson, AZ 85721, USA;3. Xin‐Hua Li, School of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325027, Zheijang, People's Republic of China;4. School of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325027, Zheijang, People's Republic of China |
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| Abstract: | The molecular spectroscopic constants for the chalcogenide complexes MX (M?Ge, Sn, Pb; X?O, 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 X1 ∑+ 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 |
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| Keywords: | tin chalcogenide complexes spectroscopic constants potential energy curves Morse potential density functional theory |
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