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| Natura: | Artículo científico |
| Lingua: | en |
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Universidade Estadual Paulista Júlio de Mesquita Filho
2007
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| Accesso online: | https://www.redalyc.org/articulo.oa?id=42932209 |
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| _version_ | 1866811713568899072 |
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| author | A. F. Jalbout |
| author_facet | A. F. Jalbout |
| contents | Covalent anion of Li(HF)3 - system. An ab initio study A. F. Jalbout J. Lu Z. Zhou Química ab initio Li systems covalent anion electron affinity vertical detachment energy In this paper, we report the stability of the Li(HF)3- molecular anion calculated at the MP2/6-31++G** and CCSD(T)/6-31++G** level of theory. Five possible conformers of Li(HF)3- molecular anionshave been determined employing ab initio MP2 method with 6-31++G** basis set. The most stableconformer of five Li(HF)3- anions is in a cyclic ring structure Li(HF)3-(1). From our calculations we showthat the molecule is stable towards electron attachment, with an electron adiabatic electron affinity(AEA) of 199.5 meV (233.1 meV with zero point energy correction) and 471.3 meV at the MP2 andCCSD(T) levels, respectively. In addition we present vertical detachment energies of 230.2 meV and 795.8meV at the MP2, CCSD(T), respectively. The importance of the latter has to do with the ability ofexperimental detection of this value. 2007 artículo científico 0100-4670 https://www.redalyc.org/articulo.oa?id=42932209 en http://www.redalyc.org/revista.oa?id=429 Eclética Química application/pdf Universidade Estadual Paulista Júlio de Mesquita Filho Eclética Química (Brasil) Num.2 Vol.32 |
| format | Artículo científico |
| id | redalyc_42932209 |
| language | en |
| publishDate | 2007 |
| publisher | Universidade Estadual Paulista Júlio de Mesquita Filho |
| spellingShingle | Covalent anion of Li(HF)3 - system. An ab initio study A. F. Jalbout Química ab initio Li systems covalent anion electron affinity vertical detachment energy Covalent anion of Li(HF)3 - system. An ab initio study A. F. Jalbout J. Lu Z. Zhou Química ab initio Li systems covalent anion electron affinity vertical detachment energy In this paper, we report the stability of the Li(HF)3- molecular anion calculated at the MP2/6-31++G** and CCSD(T)/6-31++G** level of theory. Five possible conformers of Li(HF)3- molecular anionshave been determined employing ab initio MP2 method with 6-31++G** basis set. The most stableconformer of five Li(HF)3- anions is in a cyclic ring structure Li(HF)3-(1). From our calculations we showthat the molecule is stable towards electron attachment, with an electron adiabatic electron affinity(AEA) of 199.5 meV (233.1 meV with zero point energy correction) and 471.3 meV at the MP2 andCCSD(T) levels, respectively. In addition we present vertical detachment energies of 230.2 meV and 795.8meV at the MP2, CCSD(T), respectively. The importance of the latter has to do with the ability ofexperimental detection of this value. 2007 artículo científico 0100-4670 https://www.redalyc.org/articulo.oa?id=42932209 en http://www.redalyc.org/revista.oa?id=429 Eclética Química application/pdf Universidade Estadual Paulista Júlio de Mesquita Filho Eclética Química (Brasil) Num.2 Vol.32 |
| title | Covalent anion of Li(HF)3 - system. An ab initio study |
| topic | Química ab initio Li systems covalent anion electron affinity vertical detachment energy |
| url | https://www.redalyc.org/articulo.oa?id=42932209 |