https://doi.org/10.1140/epjd/s10053-021-00118-3
Regular Article - Clusters and Nanostructures
Effect of confinement on ammonia inversion
1
Department of Chemistry, Malaviya National Institute of Technology Jaipur, 302017, Jaipur, India
2
Department of Life Science, Garden City University, 560049, Bangalore, India
3
Indian Institute of Science Education and Research Mohali, 140306, SAS Nagar, India
b
brijesh78@gmail.com
c
pradeep.chy@mnit.ac.in
d
nsathyamurthy@gmail.com
Received:
11
January
2021
Accepted:
3
March
2021
Published online:
29
March
2021
The effect of confinement on ammonia inversion inside 
(
) and 
(
) fullerenes has been investigated. Calculations at the DFT(M06-2X)/6-311G** level of theory suggest that 
is stable inside both and by 
and 
, respectively. While the barrier for inversion of the free molecule is estimated to be 
, it increases to 
and 
, respectively, inside and . 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 and cages.
Supplementary Information The online version of this article (https://doi.org/10.1140/epjd/s10053-021-00118-3) contains supplementary information, which is available to authorized users.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
