期刊
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
卷 73, 期 1, 页码 75-84出版社
MAIK NAUKA/INTERPERIODICA
DOI: 10.1023/A:1023430620009
关键词
-
The wave function, energy, equilibrium geometry, and normal vibration frequencies of the ground state of the free radical CA were obtained by ab initio calculations with inclusion of electron correlation effects at the UB3LYP/6-311++G** level. The resulting molecular parameters were used to estimate the thermodynamic functions of an ideal gas of C2H5.. From the thermodynamic functions of C2H5., I-., C2H5I, C2H4, and HI and the kinetic curves of isothermal pyrolysis of ethyl iodide, the absolute rate constants of elementary reactions of free ethyl radical and the mentioned iodine compounds were estimated. The dissociation energy E-D,E-0(C2H5-I) and the standard formation enthalpy Delta(f)H(298)(0) (C2E5.) were found.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据