. "Kvantov\u011B-chemick\u00E9 v\u00FDpo\u010Dty rovnov\u00E1\u017En\u00FDch konstant sm\u011Bsi \u0161t\u011Bpn\u00FDch produkt\u016F v nosn\u00E9m plynu p\u0159i v\u00E1\u017En\u00E9 nehod\u011B"@cs . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "7"^^ . . "Mach\u00E1\u010Dek, Jan" . . "Quantum-chemical calculations of the equilibrium constants of a fission-product mixture in a steam-hydrogen carrier gas in severe accident conditions"@en . "Cantrel, Laurent" . "22310" . "0029-5450" . "Quantum-chemical calculations of the equilibrium constants of a fission-product mixture in a steam-hydrogen carrier gas in severe accident conditions"@en . "Kluv\u00E1nek, Peter" . "163" . "P(GA104/06/0202), Z(MSM6046137302)" . . "Kvantov\u011B-chemick\u00E9 v\u00FDpo\u010Dty rovnov\u00E1\u017En\u00FDch konstant sm\u011Bsi \u0161t\u011Bpn\u00FDch produkt\u016F v nosn\u00E9m plynu p\u0159i v\u00E1\u017En\u00E9 nehod\u011B"@cs . . . "Nuclear Technology" . "5"^^ . "severe accidents; iodine chemistry; RCS; quantum-chemical calculations; DFT"@en . . . . "Gedeon, Ond\u0159ej" . "RIV/60461373:22310/08:00020063" . "Quantum-chemical calculations of the equilibrium constants of a fission-product mixture in a steam-hydrogen carrier gas in severe accident conditions" . "2"^^ . . . "2" . "Quantum-chemical calculations of the equilibrium constants of a fission-product mixture in a steam-hydrogen carrier gas in severe accident conditions" . "RIV/60461373:22310/08:00020063!RIV09-MSM-22310___" . "[CF86001D2C64]" . "391278" . "Behaviour of iodine fission product is of prime importance for short term radiological consequences in a severe accident occurring on a pressurized water nuclear reactor. Iodine speciation in the reactor coolant system (RCS) is commonly predicted with severe accident simulation software devoted to the transport and deposition of fission products and structural materials, as for instance SOPHAEROS module of ASTEC. In these calculation tools, chemical equilibrium is assumed to be reached instantaneously whatever the conditions are. However, some thermodynamic data are still uncertain due do lack of experimental data. Quantum chemical calculations can be an appropriate tool to estimate equilibrium constants in a first step and maybe later to determine some kinetic constants for further implementation in such kind of codes to better assess iodine chemical behaviour. This paper is an attempt to calculate some equilibrium reactions for relevant reactions which are susceptible to impact iodine chemistry. Th" . . "000257932600004" . "Li\u0161ka, Marek" . . . . "ab initio; termodynamick\u00FD model, hlinit\u00E1 skla"@cs . . "Behaviour of iodine fission product is of prime importance for short term radiological consequences in a severe accident occurring on a pressurized water nuclear reactor. Iodine speciation in the reactor coolant system (RCS) is commonly predicted with severe accident simulation software devoted to the transport and deposition of fission products and structural materials, as for instance SOPHAEROS module of ASTEC. In these calculation tools, chemical equilibrium is assumed to be reached instantaneously whatever the conditions are. However, some thermodynamic data are still uncertain due do lack of experimental data. Quantum chemical calculations can be an appropriate tool to estimate equilibrium constants in a first step and maybe later to determine some kinetic constants for further implementation in such kind of codes to better assess iodine chemical behaviour. This paper is an attempt to calculate some equilibrium reactions for relevant reactions which are susceptible to impact iodine chemistry. Th"@en . . .