Fundamental view on the calculation of internal partition functions using occupational probabilities

作     者：Zaghloul, Mofreh R. 

作者机构：United Arab Emirates Univ Coll Sci Dept Phys Al Ain U Arab Emirates 

出 版 物：《PHYSICS LETTERS A》 (Phys Lett Sect A Gen At Solid State Phys)

年 卷 期：2013年第377卷第15期

页      面：1119-1126页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

主　　题：PROBABILITY theory PARTITION functions MOLECULES FUNCTIONS (Mathematics) QUANTITATIVE chemical analysis 

摘      要：From first principles, the author gathers a few general rules that need to be abided by in the calculation of the internal partition functions (IPFs) of individual molecules. These rules are violated in many schemes in the literature where occupational probabilities are used including those using the Planck-Larkin partition function (PLPF) within the chemical picture. Considering these rules is useful from conceptual and practical points of view. A solution is introduced to assure fulfilling the above mentioned rules when using occupational probabilities. Sample calculations are performed showing quantitative significance of inaccuracies caused by dishonoring such rules. (C) 2013 Elsevier B.V. All rights reserved.