Ab Initio calculation of molecular, thermodynamic, and kinetic parameters of CF, CF2, CF3, and C2F5 radicals and CF4, CF3I, C2F4, and C2F6 molecules in gas

Autor:	G. A. Skorobogatov, V. I. Baranovskii
Rok vydání:	2011
Předmět:	Range (particle radiation) Chemistry Extrapolation Ab initio Thermodynamics General Chemistry Kinetic energy Standard enthalpy of formation Reaction rate constant Physics::Atomic and Molecular Clusters Molecule Physical chemistry Physics::Chemical Physics Equilibrium constant
Zdroj:	Russian Journal of General Chemistry. 81:2262-2272
ISSN:	1608-3350 1070-3632
DOI:	10.1134/s1070363211110090
Popis:	Enthalpies of formation of ground states of the gaseous particles CF, CF2, C2F5, CF4, CF3I, C2F4, and C2F6 were calculated by ab initio method in the CCSD(T) approximation with extrapolation to the full basis and regard to the correlation energy. Their equilibrium geometrics, frequencies of normal vibrations, and other values were found by the B3LYP/aug-cc-pvdz method, from which thermodynamic functions within the range of 0–6000 K were calculated. Equilibrium constants were calculated from these functions, and then the information on the rate constants in the limit of high pressures was obtained.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fe0f2fb0fe04933ef1741a6034257f56 https://doi.org/10.1134/s1070363211110090 Zobrazit plný text záznamu Plný text ve formátu PDF