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Molecular molar entropy and Gibbs free energy are pivotal for understanding the thermodynamic and kinetic properties of molecular systems, facilitating the optimization of chemical reactions and phase transitions. In this work, we integrated experimental spectral constants (De, re, ωe, ωeχe, Be, αe) and Rydberg-Klein-Rees (RKR) data, and constructed the potential energy curves (PECs) for the ground electronic states of HCl and DCl molecules using the variationally improved Hulburt-Hirschfelder (VIHH) potential model. The complete set of rovibrational energy levels for the ground electronic states of HCl and DCl is obtained by solving the one-dimensional Schrödinger equation. Finally, the molar entropy and the reduced Gibbs free energy of these two molecules in the temperature range of 100 to 6000 K are calculated within the framework of quantum statistical theory. Our results demonstrate that the PECs and vibrational energy levels derived from the VIHH model align closely with experimental values, and the calculated thermodynamic properties are consistent with data from the National Institute of Standards and Technology.
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版权所有:内蒙古大学图书馆 技术提供:维普资讯• 智图
内蒙古自治区呼和浩特市赛罕区大学西街235号 邮编: 010021
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