Buchowiecki Marcin
Insitute of Physics, University of Szczecin, Wielkopolska 15 St, 70-451 Szczecin, Poland.
Entropy (Basel). 2020 Jul 31;22(8):853. doi: 10.3390/e22080853.
The vibrational and rovibrational partition functions of diatomic molecules are considered in the regime of intermediate temperatures. The low temperatures are those at which the harmonic oscillator approximation is appropriate, and the high temperatures are those at which classical partition function (with Wigner-Kirkwood correction) is applicable. The complementarity of the harmonic oscillator and classical integration over the phase space approaches is investigated for the CO and H2+ molecules showing that those two approaches are complementary in the sense that they smoothly overlap.
在中等温度范围内考虑双原子分子的振动和振转配分函数。低温是指谐波振荡器近似适用的温度，高温是指经典配分函数（带有维格纳 - 柯克伍德修正）适用的温度。针对一氧化碳（CO）和氢分子离子（H₂⁺）研究了谐波振荡器方法和相空间经典积分方法的互补性，结果表明这两种方法在平滑重叠的意义上是互补的。
