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

限制对\（\ hbox {C} _ {50} \）（\（D_ {5h} \））和\（\ hbox {C} _ {60} \）（\（I_h \ ））富勒烯已被研究。在DFT（M06-2X）/ 6-311G **理论水平上的计算表明\（\ hbox {NH} _ {3} \）在两个\（\ hbox {C} _ {50} \）内都是稳定的和\（\ hbox {C} _ {60} \）分别是\（-8.6 \）和\（-23.8〜\ hbox {kcal mol} ^ {-1} \）。估计游离\（\ hbox {NH} _ {3} \）分子的转化障碍估计为\（1896〜\ hbox {cm} ^ {-1} \），但增加到\（1972〜 \ hbox {cm} ^ {-1} \）和\（2108〜\ hbox {cm} ^ {-1} \）分别位于\（\ hbox {C} _ {50} \）和\（\ hbox {C} _ {60} \）内部。结果还表明，在对称双阱势垒中，势垒以下的束缚态分裂的幅度在\（\ hbox {C} _ {50} \）和\（\ hbox {C} _ { 60} \）笼子。