Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-12-20 , DOI: 10.1016/j.cplett.2017.12.051 Marcin Buchowiecki
High temperature thermochemistry of the BBr molecule is investigated with the classical approach in the temperature range of 300K-20000K. The role of ro-vibrational coupling is elucidated. The internal partition function, thermal energy, heat capacity, and entropy are calculated at three levels of approximation, i.e. taking into account bound states on the ground state (1Σ), including also two excited states (3Π and 1Π), and finally adding the resonance and scattering states. The influence of these approximations on studied quantities is investigated. The entropy is found to be the least sensitive to approximations in the ro-vibrational coupling and the heat capacity the most sensitive.
中文翻译:
BBr分子高温热化学中的Ro振动耦合
用经典的方法在300K-20000K的温度范围内研究了BBr分子的高温热化学。阐明了振动耦合的作用。内部分区功能,热能,热容量,和熵三个层次的近似,即拍摄到地面上的状态帐户束缚态计算(1个Σ),也包括两个兴奋的状态(3 Π和1个Π),最后加上共振和散射状态。研究了这些近似值对研究量的影响。发现熵对旋转振动耦合的近似最不敏感,而热容最敏感。