Quantum chemistry of OsCl62− photoaquation products and the reaction scheme.

Autor:	Rogozina, Marina V., Matveeva, Svetlana G., Glebov, Evgeni M., Fedunov, Roman G.
Předmět:	QUANTUM chemistry ELECTRONIC spectra ABSORPTION spectra ELECTRONIC structure QUANTUM computing QUANTUM gates
Zdroj:	Photochemical & Photobiological Sciences; May2019, Vol. 18 Issue 5, p1122-1129, 8p
Abstrakt:	Quantum chemical calculations (CASSCF and XMCQDPT level of theory, IMCP-SR1 and SBKJC basis sets) of the structures and electronic absorption spectra of the OsIVCl5(H2O)− and OsIVCl5(OH)2− complexes, which are the products of OsIVCl62− photoaquation, were performed. The satisfactory agreement between the experimental and calculated spectra was achieved using both triplet and quintet manifolds. The dissociation of the aquacomplex with the formation of the hydroxocomplex was explained by the thermochemical data. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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