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Felker, Peter M.; Bačić, Zlatko, E-mail: felker@chem.ucla.edu, E-mail: zlatko.bacic@nyu.edu2017
AbstractAbstract
[en] Highlights: • Calculation of the translation-rotation eigenstates of H2[email protected]60 assemblies is described. • The eigenstates of linear assemblies of H2[email protected]60 moieties are computed. • Eigenstates exhibiting significant dipole ordering are observed. We present methodology for variational calculation of the -dimensional translation-rotation (TR) eigenstates of assemblies of n H2[email protected]60 moieties coupled by dipole-dipole interactions. We show that the TR Hamiltonian matrix for any n can be constructed from dipole-dipole matrix elements computed for . We present results for linear H2[email protected]60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the rotational level of H2O. The lowest-energy -derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.
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S0009261417301434; Available from http://dx.doi.org/10.1016/j.cplett.2017.02.027; Copyright (c) 2017 Published by Elsevier B.V.; Country of input: International Atomic Energy Agency (IAEA)
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