液态水热容的量子校正

在不同温度下对液态水进行分子动力学模拟，研究各温度下液态水中各个原子的速度自相关函数密度谱，以考察液态水热容的量子校正随温度的变化规律．研究结果表明，水分子的三个内部振动模式对热容的量子校正不随温度变化，而转动和分子距平衡位置的摆动运动模式的量子校正随温度升高而逐步减小．对于分子动力学模拟结果经温度涨落计算所得的热容进行了量子校正，校正结果与实验值能符合．

Quantum Correction for the Heat Capacity of Liquid Water

To investigate the influences oftemperature on the quantum correction for heat capacity of liquld water, moecular dynamics simulations for liquid water were performed and the spectra of velocity autocorrelation function for the atoms were calculated under different temperatures. The study shows that the quantum correction for heat capacity for the three intramolecular vibration modes keeps almost unchanged while the corrections for rotation and libration modes decrease as temperature increases. Corrections were made for the classical heat capacities calculated as the fluctuations of temperature during the molecular dynamics simulations for liquld water. The corrected results agree well to those from experiments.