Quantum dynamics of coupled translational and rotational motions of H2 inside C60

The Journal of Chemical Physics
Minzhong XuNicholas J Turro

Abstract

We report rigorous quantum calculations of the translation-rotation (T-R) eigenstates of the H2 molecule in C60. The resulting level structure can be explained in terms of a few dominant features. These include the coupling between the orbital and the rotational angular momenta of H2 to give the total angular momentum lambda, and the splitting of the sevenfold degeneracy of T-R levels with lambda=3 by the nonsphericity of C60, according to the rules of the icosahedral I h group.

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Citations

Aug 7, 2013·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·A J HorsewillN J Turro
Aug 7, 2013·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Minzhong XuZlatko Bačić
Aug 7, 2013·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·T RõõmK Komatsu
Aug 7, 2013·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Malcolm H Levitt
Sep 29, 2011·The Journal of Chemical Physics·Min GeN J Turro
Feb 4, 2012·The Journal of Chemical Physics·Niall J EnglishJ M D MacElroy
Feb 10, 2011·The Journal of Chemical Physics·Min GeN J Turro
Sep 23, 2014·The Journal of Chemical Physics·Petra Ruth Kaprálová-ŽďánskáVladimír Špirko
Jun 3, 2016·The Journal of Chemical Physics·Peter M Felker, Zlatko Bačić
Sep 3, 2016·The Journal of Chemical Physics·Peter M Felker, Zlatko Bačić
Nov 2, 2015·The Journal of Chemical Physics·Vladlen V Melnikov, Sergei N Yurchenko
Nov 5, 2014·Physical Chemistry Chemical Physics : PCCP·Grygoriy A Dolgonos, Gilles H Peslherbe
Dec 22, 2015·Physical Chemistry Chemical Physics : PCCP·Salvatore MamoneAnthony J Horsewill
Jul 27, 2017·Physical Chemistry Chemical Physics : PCCP·Majdi Hochlaf
May 11, 2016·Physical Chemistry Chemical Physics : PCCP·Tony PhamJuergen Eckert
Nov 18, 2017·Physical Chemistry Chemical Physics : PCCP·Peter M FelkerZlatko Bačić
Oct 2, 2009·Physical Review Letters·Yoshimitsu KohamaKatsumi Tanigaki
Jan 1, 2018·The Journal of Chemical Physics·Yulia N Kalugina, Pierre-Nicholas Roy
Apr 4, 2021·The Journal of Chemical Physics·A ShugaiT Rõõm
Jun 9, 2009·Journal of Chemical Theory and Computation·Tatiana KoronaHelena Dodziuk
May 22, 2008·The Journal of Physical Chemistry. a·Ming ZhangStuart A Rice
Jun 30, 2010·Journal of the American Chemical Society·Francesco SebastianelliNicholas J Turro
Jul 21, 2012·Journal of the American Chemical Society·Alfonso ZoleoNicholas J Turro
Mar 9, 2013·The Journal of Physical Chemistry. a·Michael L McKee
Sep 4, 2019··Francisco Pérez-BernalLorenzo Fortunato

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Methods Mentioned

BETA
NMR

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