Influence of different micro-vibrational behavior on the thermodynamic properties of SO gas

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Jia Fu, Qunchao Fan, Guoyue Liu, Huidong Li, Yonggen Xu, Zhixiang Fan, Yi Zhang The effects of different micro-vibrational motions of sulfur oxide on its thermodynamic properties have been carried out. The theoretical full set of vibrational levels {Eυ } and the maximum vibrational quantum number υ max of the ground electronic state X3Σ− of SO molecule are obtained using the variational algebraic method (VAM) for vibrational motions. In the temperature range of 300–4000K, the molar internal energies, the molar entropy and the vibrational heat capacities are studied by implementing the VAM vibrational energies to the classical statistical thermodynamic formulae. Compared with credible experimental data, the VAM thermodynamic results are better consistent with the experiment than the traditional simple harmonic oscillator (SHO) model and the configuration interaction (CI) calculations. Graphical abstract

Source: Computational and Theoretical Chemistry - June 24, 2017 Category: Chemistry Source Type: research