Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility

Pershina, Valeria

Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility / V. Pershina, M. Iliaš. -- Calculations of molecular properties of M(CO)5 and MH(CO)5, where M = Tc, Re, and Bh, and of the products of their decomposition, M(CO)4 and MH(CO)4, were performed using density functional theory and coupled-cluster methods implemented in the relativistic program suits such as ADF, DIRAC, and ReSpect

In The Journal of Chemical Physics. -- New York : American Institute of Physics, 2018. -- ISSN 0021-9606. -- ISSN 1089-7690. -- Vol. 149, no. 20 (2018), pp. 1-13