Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

Peter M. Felker, Zlatko Bacic

Research output: Contribution to journalArticle

Abstract

We present methodology for variational calculation of the 6n-dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 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 n=2. We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111-derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

Original languageEnglish (US)
JournalChemical Physics Letters
DOIs
StateAccepted/In press - Jan 9 2017

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electric dipoles
assemblies
eigenvectors
dipoles
Hamiltonians
assembly
methodology
energy
shift
matrices
excitation
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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AB - We present methodology for variational calculation of the 6n-dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 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 n=2. We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111-derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

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