91 research outputs found
Electron correlation and relative energetic characteristics of complex hydrides of light elements. Part I: beryllohydrides.
No full textElectron correlation and relative energetic characteristics of complex hydrides of light elements.I. Beryllohydrides
No full textThe effect of correlation energy on the relative stability of different structures and dissociation products of complex lithium beryllohydrides has been investigated. The adequacy of the method employed (third-order Möller–Plesset perturbation theory) and the basis set dependence have been assessed. Trends of the correlation energy according to the molecular structure have been discussed, and the validity of an additive scheme based on electron pair contributions has been tested
Electronnaja korrelazija i otnositel'nye energeticeskie charakteristiki v neempiriceskich rascetach kompleksnych berillogidrirov legkich elementov
No full textТеоретическое исследование элементарных реакций с участием молекулярного водорода и легких алканов
Get PDFReview of results of quantum-chemical calculations of potential energy surfaces performed for several families of elementary reactions: 1) successive dehydrogenation of complex alanates of alkali and alkali-earth metals; 2) dissociative adsorption of hydrogen, methane and ethane molecules onto doped aluminum clusters Al@XAl11 with dopants X = B, C, Si, Ge, Li, and Ti; 3) conversion of mеthane into methanol in the presence of oxoferrylporphyrine complexes of (Fe=O)(P)(NН2) type.Обзор результатов квантовохимических расчетов поверхностей потенциальной энергии для нескольких семейств элементарных реакций: 1) последовательного дегидрирования комплексных аланатов легких щелочных и щелочноземельных металлов; 2) диссоциативного присоединения молекул водорода, метана и этана к допированным алюминидным кластерам типа Al@XAl11 с допантами X = B, C, Si, Ge, Li и Ti; 3) конверсии метана в метанол в присутствии аминовых оксоферрилпорфириновых комплексов типа (Fe=O)(P)(NН2)
Theoretical study of elementary reactions with participation of molecular hydrogen and light alkanes
No full textReview of results of quantum-chemical calculations of potential energy surfaces performed for several families of elementary reactions: 1) successive dehydrogenation of complex alanates of alkali and alkali-earth metals; 2) dissociative adsorption of hydrogen, methane and ethane molecules onto doped aluminum clusters Al@XAl11 with dopants X = B, C, Si, Ge, Li, and Ti; 3) conversion of mеthane into methanol in the presence of oxoferrylporphyrine complexes of (Fe=O)(P)(NН2) type
ChemInform Abstract: Ab initio Study of the Structure and Stability of Thiocarbonates, Thiosilicates, Thionitrates, Thiophosphates, Thioborates, and Thioaluminates L2AS3 and MAS3 (L: Li and Na; M: Be and Mg; A: C, Si, N+, P+, B-, and Al-).
No full textChemInform Abstract: Ab initio Study of the Structure and Stability of L2AO3 and MAO3 Carbonates, Silicates, Nitrates, Phosphates, Borates, and Aluminates (L: Li and Na; M: Ba and Mg; and A: C, Si, N+, P+, B-, and Al-).
No full textChemInform Abstract: Ab initio Study of the Molecular Structure of Oxo and Thio Salts LAB3 (L: Li and Na; A: N, P, and S+; and B: O and S).
No full textTheoretical study of the structure and stability of cage-substituted icosahedral closo-boranes, alanes, and gallanes M i M′12 − i H 12 2− (M, M′ = B, Al, and Ga; i = 0–12)
No full textTheoretical study of the structure and stability of cage-substituted octahedral boranes, alanes, and gallanes
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