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Title: Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H{sub 2}O@C{sub 60}

Abstract

We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H{sub 2}O@C{sub 60}. They provide a comprehensive description of the dynamical behavior of H{sub 2}O inside the fullerene having icosahedral (I{sub h}) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H{sub 2}O@C{sub 60}, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H{sub 2}O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H{sub 2}O@C{sub 60} that have not been assigned previously.

Authors:
 [1]
  1. Department of Chemistry, New York University, New York, New York 10003 (United States)
Publication Date:
OSTI Identifier:
22657797
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 20; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALLOCATIONS; COMPUTER CALCULATIONS; COUPLING; EIGENSTATES; FULLERENES; ORBITAL ANGULAR MOMENTUM; QUANTUM NUMBERS; SYMMETRY GROUPS

Citation Formats

Felker, Peter M., E-mail: felker@chem.ucla.edu, Bačić, Zlatko, and NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H{sub 2}O@C{sub 60}. United States: N. p., 2016. Web. doi:10.1063/1.4953180.
Felker, Peter M., E-mail: felker@chem.ucla.edu, Bačić, Zlatko, & NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H{sub 2}O@C{sub 60}. United States. doi:10.1063/1.4953180.
Felker, Peter M., E-mail: felker@chem.ucla.edu, Bačić, Zlatko, and NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062. Sat . "Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H{sub 2}O@C{sub 60}". United States. doi:10.1063/1.4953180.
@article{osti_22657797,
title = {Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H{sub 2}O@C{sub 60}},
author = {Felker, Peter M., E-mail: felker@chem.ucla.edu and Bačić, Zlatko and NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062},
abstractNote = {We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H{sub 2}O@C{sub 60}. They provide a comprehensive description of the dynamical behavior of H{sub 2}O inside the fullerene having icosahedral (I{sub h}) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H{sub 2}O@C{sub 60}, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H{sub 2}O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H{sub 2}O@C{sub 60} that have not been assigned previously.},
doi = {10.1063/1.4953180},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}