Fifen Jean Jules
Department of Physics, Faculty of Science, University of Ngaoundere, P. O. Box 454, Ngaoundere, Cameroon.
J Chem Theory Comput. 2013 Jul 9;9(7):3165-9. doi: 10.1021/ct400212t. Epub 2013 Jun 3.
The accurate evaluation of redox potentials in various media and the ability of electron transfer in some biological or chemical reactions are subject to the determination of the accurate gas phase thermodynamic data of the electron. These data are also useful to describe with a high accuracy the movement of the electron in a stellar core. However, these data were not available at all temperatures, and the available data were not sufficiently accurate. I addressed this matter using a robust and reliable self-consistent iterative procedure which determines the entropy of a gas phase free electron and, thereafter, allows the calculation of its heat capacity, enthalpy, and free energy. Extremely accurate analytic expressions of the aforementioned thermodynamic parameters were provided at all temperatures. The thermodynamic parameters of the gas phase electron are now known at all temperatures (integer or noninteger) in the standard atmosphere with a high accuracy. Analytic expressions proposed for the thermodynamic parameters are highly advisable where iteratively computed data are unavailable. Note that at room temperature (T = 298.15 K), the values recommended for the thermodynamic parameters of the gas phase electron are S = 22.6432 J mol(-1) K(-1), CP = 17.1062 J mol(-1) K(-1), ΔH = 3.1351 kJ mol(-1), and ΔG = -3.6160 kJ mol(-1).
准确评估各种介质中的氧化还原电位以及某些生物或化学反应中的电子转移能力,取决于电子气相热力学数据的精确测定。这些数据对于高精度描述恒星核心中的电子运动也很有用。然而,这些数据并非在所有温度下都可用,而且现有数据也不够精确。我使用了一种稳健可靠的自洽迭代程序解决了这个问题,该程序确定气相自由电子的熵,进而可以计算其热容、焓和自由能。在所有温度下都提供了上述热力学参数极其精确的解析表达式。在无法获得迭代计算数据的情况下,为气相电子的热力学参数提出的解析表达式非常适用。请注意,在室温(T = 298.15 K)下,气相电子热力学参数的推荐值为S = 22.6432 J mol(-1) K(-1),CP = 17.1062 J mol(-1) K(-1),ΔH = 3.1351 kJ mol(-1),以及ΔG = -3.6160 kJ mol(-1)。