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Chủ đề:

Some comments on using re-quantized classical molecular dynamics simulation method for spectral shape study

Người trình bày: TS. Lê Công Tường

Thời gian: 14h00, thứ 6 ngày 21/6/2019

Địa điểm: Phòng 222 Khoa Vật lí, Trường Đại học Sư phạm Hà Nội



Re-quantized classical molecular dynamics simulation (rCMDS) has been shown as a powerful tool to predict the infrared absorption line shapes of various molecule systems. Comparisons between the rCMDS calculated and experimental spectra of several lines for different linear molecules (such as CO2, O2 and HCl) measured in a large pressure range showed very good agreements. This method was also successfully applied to non-linear molecules as for the case of pure H2O, H2O in N2. Note that the rCMDS correctly predicts non-Voigt features of the line shape but it does a poorer job for the pressure-broadening coefficients, especially for the case of CH4 diluted in N2. The main purpose of this report is giving an overview of using the re-quantized classical molecular dynamics simulation for molecular spectral shape study. Some discussions and comments about advantages and disadvantages of using this method are also included.