A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability
| Autor: | Kaijing Xue, Jianhua Hou, Linsheng Zhu |
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| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Materials science 010304 chemical physics Organic Chemistry Hyperpolarizability Electron Electron acceptor 010402 general chemistry Alkali metal 01 natural sciences Catalysis 0104 chemical sciences Computer Science Applications Ion Inorganic Chemistry Computational Theory and Mathematics chemistry Ab initio quantum chemistry methods 0103 physical sciences Atom Molecule Physical chemistry Physical and Theoretical Chemistry |
| Zdroj: | Journal of Molecular Modeling. 25 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-019-4042-3 |
| Popis: | With the aid of ab initio calculations at the MP2 level of theory, a novel type of alkaline-earthides, namely Li(NH3)4M (M = Be, Mg, Ca), has been theoretically designed and investigated. These compounds possess a similar geometric structure, in which the alkali-metal cation Li+ lies near the center of the cagelike (NH3)4 complexant and the alkaline-earth anion M− is located outside. All the proposed alkaline-earthides exhibit extremely large static first hyperpolarizability (β0) up to 8.01 × 106 au, indicating that they can be considered as novel NLO molecules with high performance. The calculated results reveal that the alkaline-earth atom is more suitable to serve as excess electron acceptor in excess electron compounds for increasing the β0 value. We hope that our study can attract more research interest in alkaline-earthides and further experimental research. |
| Databáze: | OpenAIRE |
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