The anharmonicity and ro-vibrational coupling in ro-vibrational partition functions of diatomic molecules are analyzed for the high temperatures of the thermal dissociation regime.The numerically exact partition functions and thermal energies are calculated. At the high temperatures the proper integration of momenta is important if the partition function of the molecule, understood as bounded system, is to be obtained. The problem of proper treatment of momentum is crucial for correctness of high temperature molecular simulations as the decomposition of simulated molecule have to be avoided; the analysis of O₂, ${\text{H}}_2^{+}$, and NH₃ molecules allows to show importance of βD_e$\beta D_e$ value.

中文翻译：

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热离解双原子分子的分配函数及相关动量问题

分析了高温下热解离过程中双原子分子振动分配函数中的非谐和振动耦合，计算了精确的分配函数和热能。在高温下，如果要获得分子的分配功能（被理解为有界系统），则力矩的适当整合非常重要。动量的正确处理问题对于高温分子模拟的正确性至关重要，因为必须避免模拟分子的分解。O ₂的分析，${\text{H}}_{\mathrm{2个}}^{+}$和NH _3个分子允许显示的重要性βD _ë$\beta d_{Ë}$ 价值。