Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility

Iliaš, Miroslav, 1975- Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility / Miroslav Iliaš, Valeria Pershina. -- With the aim to render assistance to future experiments on the production and investigation of chemical properties of carbonyl compounds of element 109, Mt, calculations of the molecular properties of M(CO)4 and MH(CO)4, where M = Rh, Ir, and Mt, and of the products of their decomposition, M(CO)3 and MH(CO)3, were performed using relativistic Density Functional Theory and Coupled-Cluster methods implemented in the ADF, ReSpect and DIRAC software suites

In Physical Chemistry Chemical Physics. -- London : The Royal Society of Chemistry, 2020. -- ISSN 1463-9076. -- ISSN 1463-9084. -- Vol. 22, no. 33 (2020), pp. 18681-18694

1. kvantovo-chemické výpočty 2. relativistické efekty 3. články

I. Pershina, Valeria
II. Physical Chemistry Chemical Physics. -- Vol. 22, no. 33 (2020), pp. 18681-18694
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