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Ammonia, water, and hydrogen: Can nuclear motion be described classically?
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-12-20 , DOI: 10.1002/qua.26142
Irmgard Frank 1 , Stefanie Genuit 1 , Florian Matz 1 , Hedda Oschinski 1
Affiliation  

The hypothesis that nuclear motion can be described classically has been tested for several critical systems. We investigate the inversion of ammonia and the heat capacities of water and hydrogen. We use conventional ab initio molecular dynamics, which describes nuclear motion classically and the electron cloud using density functional theory. Ammonia inversion is described perfectly by the tunneling of the p orbital through the molecular plane. Nuclear tunneling is not needed to describe this phenomenon. While the investigation of heat capacities is hampered by the brief simulation times and limited system sizes, we can nevertheless make some qualitative statements. Indeed, the heat capacity can be frozen out in molecular dynamics simulations of solids, and hence, a quantized description is not required.

中文翻译:

氨,水和氢:核运动可以用经典的方式描述吗?

可以经典地描述核运动的假设已经针对几个关键系统进行了检验。我们研究了氨的转化以及水和氢的热容量。我们使用常规的从头算分子动力学,该分子动力学经典地描述了核运动,并使用密度泛函理论描述了电子云。氨的反转可以通过p轨道穿过分子平面的隧穿来完美描述。不需要核隧道来描述这种现象。虽然热容量的研究因短暂的仿真时间和有限的系统尺寸而受阻,但我们仍可以做出一些定性的说明。实际上,可以在固体分子动力学模拟中冻结热容,因此不需要量化描述。
更新日期:2020-02-18
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