Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects
| Autor: | Yaman Hamade, Fadia Taher, Yehya Haidar, Ahmed Rhallabi |
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| Přispěvatelé: | Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN) |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
010304 chemical physics
Organic Chemistry 010402 general chemistry 01 natural sciences Catalysis 0104 chemical sciences 3. Good health Computer Science Applications Inorganic Chemistry Computational Theory and Mathematics 0103 physical sciences [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Physical and Theoretical Chemistry ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Journal of Molecular Modeling Journal of Molecular Modeling, Springer Verlag (Germany), 2019, 25 (8), ⟨10.1007/s00894-019-4114-4⟩ |
| ISSN: | 1610-2940 0948-5023 |
| Popis: | Among the family of lanthanide halides compounds, this work is devoted to the third halogen bromine. The presented lanthanum bromide LaBr molecule has a remarkable scientific interest regarding the other molecules because it presents few experimental studies and only one theoretical study. The theoretical electronic structure of the LaBr molecule is achieved by using the post-Hartree-Fock methods manifested by the complete active space self consistent field (CAS-SCF) method and the multi reference configuration interaction with single and double excitation (MRCI-SD) method. All of these calculations are performed via the quantum chemistry software MOLPRO. We predicted for the first time in the literature, 24 lowest-lying electronic states in the representation |
| Databáze: | OpenAIRE |
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