On the relationship between molecular spectroscopy and statistical mechanics: calculation of vibrational-rotational energy levels and partition functions in the ground electronic state of BC₂

作     者：Sencanski, Milan V. Stojanovic, Ljiljana Jerosimic, Stanka Radic-Peric, Jelena Peric, Miljenko 

作者机构：Univ Belgrade Fac Phys Chem Belgrade 11158 Serbia Univ Belgrade Fac Chem Innovat Ctr Belgrade 11158 Serbia 

出 版 物：《JOURNAL OF THE SERBIAN CHEMICAL SOCIETY》 (塞尔维亚化学会杂志)

年 卷 期：2011年第76卷第4期

页      面：557-573页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：Ministry of Science and Technological Development of the Republic of Serbia [142074  142055] 

主　　题：vibrational-rotational energy partition functions BC2 

摘      要：The results of extensive ab initio calculations of the vibrational-rotational energy spectrum in the ground electronic state of the BC2 molecule are presented. These data were employed to discuss the evaluation of the corresponding partition functions. Special attention was paid to the problems connected with the calculation of the partition functions for the bending vibrations and rotations about the axis corresponding to the smallest moment of inertia.