Effect of confinement on ammonia inversion
作者： Narayanasami Sathyamurthy , Brijesh Kumar Mishra , Subhasish Mallick , Pradeep Kumar
DOI: 10.1140/EPJD/S10053-021-00118-3
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摘要: The effect of confinement on ammonia inversion inside $$\hbox {C}_{50}$$ ( $$D_{5h}$$ ) and {C}_{60}$$ $$I_h$$ fullerenes has been investigated. Calculations at the DFT(M06-2X)/6-311G** level theory suggest that {NH}_{3}$$ is stable both by $$-8.6$$ $$-23.8~\hbox {kcal mol}^{-1}$$ , respectively. While barrier for free molecule estimated to be $$1896~\hbox {cm}^{-1}$$ it increases $$1972~\hbox $$2108~\hbox respectively, . results also reveal magnitude splitting bound states below in symmetric double-well potential decreases cages.
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