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Ab Initio Study of the Structure and Stability of L(2)AO(3) and MAO(3) Carbonates, Silicates, Nitrates, Phosphates, Borates, and Aluminates (L = Li, Na; M = Be, Mg; A = C, Si, N(+), P(+), B(-), Al(-))статья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Charkin D.O., McKee M.L., Charkin O.P.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 43
- Номер: 10
- Год издания: 1998
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 1572
- Последняя страница: 1587
- Аннотация: Ab initio MP2/6-31G*//HF/6-31G* + ZPE(HF/6-31G*) and MP4SDTQ/6-31+G*//MP2/6-31G* + ZPE(MP2/6-31G*) calculations of potential energy surfaces are performed for lithium and sodium oxo salts L(2)AO(3) and beryllium and magnesium salts MAO(3) with 24 valence electrons (L = Li, Na; M = Ba, Mg; A = C, Si, N(+), P(+), B(-), Al(-)). For the MAO(3) systems, three structures are considered: bidentately coordinated structure C(2v)(b), bent structure C(s)(m), and planar five-membered cyclic structure C(s)(c) with the diatomic O-O bridge. For the L(2)AO(3) systems, planar structure C(2v)(bb) is considered, in which both cations are coordinated bidentately. The equilibrium geometry parameters, relative energies and decomposition energies of isomers, and the frequencies and IR spectral intensities of their normal modes are determined. The behavior of calculated molecular properties in different series of molecules and ions is analyzed. The deformation and polarization of the triangular AO(3) oxo anions under the action of alkali and alkaline-earth cations are discussed; the ortho-meta isomerism of the alkali metal borate (MBO(3)(-)) and aluminate (MAlO(3)(-)) anions and the effect of electron correlation on the results of calculations are considered. The results are compared with those obtained in the previous calculations of isoelectronic lithium and sodium LAO(3) salts.
- Добавил в систему: Чаркин Дмитрий Олегович