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Updated: Jun 3, 2025

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选择基于轨迹的非adiabatic模拟的初始条件

Jiří Janoš1,2, Petr Slavíček1, Basile F E Curchod2

  • 1Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, Prague 6, 166 28, Czech Republic.

Accounts of chemical research
|January 9, 2025
PubMed
概括

准确的初始条件对于模拟分子光刺激至关重要. 这项研究强调了传统方法的局限性,并建议使用量子恒温器和现实的激光脉冲模拟来获得更好的非adiabatic分子动力学.

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When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
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