Peculiarities of the electronic spectra of the hydronium ion and 1(H3O+-nH2O) (n = 1–3, 5, 6) small clusters

Autor:	Yu. V. Zaika, K. S. Davydov, A. N. Kazaeva, G. I. Kobzev, D. G. Urvaev
Rok vydání:	2015
Předmět:	Atomic electron transition Chemistry Excited state Potential energy surface Molecule Density functional theory Physical and Theoretical Chemistry Atomic physics Hydronium ion Spectral line Basis set
Zdroj:	Russian Journal of Physical Chemistry B. 9:201-210
ISSN:	1990-7923 1990-7931
DOI:	10.1134/s1990793115020128
Popis:	The SA-MCSCF/6–311G** method is used to construct and analyze the potential energy surface of the ground and excited states of the first eleven excited states for the reaction of formation of the hydronium ion. Density functional theory (DFT) in conjunction with the ROB3LYP, ROBLYP, and ROB3PW91 exchange-correlation potentials and the 6–311G** basis set is used to calculate the equilibrium geometries of the 1(H3O+-nH2O) (n = 1–3, 5, 6) water clusters. For all of these complexes in equilibrium states, the energy of the 0-0 vertical electronic transitions was calculated and the spectra of the complexes were compared to the spectra of the hydronium ion and water molecule.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1ff7ec8805c58d8b0c8971012c82d9dc https://doi.org/10.1134/s1990793115020128 Zobrazit plný text záznamu Full text from SpringerLink