Confined Quantum Molecular Degrees of Freedom
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Date
2017-09-22
Authors
Sheng, Jianying
Journal Title
Journal ISSN
Volume Title
Publisher
University of Waterloo
Abstract
Motivated by recent experimental measurements of the degeneracy lifting of the
rotational ground state of molecular ortho-H2 con ned inside the fullerene cage C60
and, more generally, motivated by the physics of con ned quantum molecular degree
of freedom. By using exact diagonalization we performed a detailed study on the
coupled translational and rotational motion of H2 based on the Van der Waals interaction
model. We found that degeneracy lifting is caused by a symmetry reduction
from Ih to C3i symmetry of C60 in its solid state. The origin of the degeneracy lifting
is found to mainly arise from the interaction between H2 and its C60 cage instead of
the interaction between the H2@C60 molecule and its neighbouring molecules. The
size of the splitting is extremely sensitive to the cage geometry while sitting in a
relatively large linear regime. The zero point motion e ect of carbon atoms does not
change the size of the splitting. The analytical study also was preformed by using
multipole expansion on Lennard-Jones potential in order to gain a more physical
perspective on con ned quantum molecular degree of freedom.