## Abstract

We present methodology for variational calculation of the 6n-dimensional translation-rotation (TR) eigenstates of assemblies of n H_{2}O@C_{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 n=2. We present results for linear H_{2}O@C_{60} assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 1_{11} rotational level of H_{2}O. The lowest-energy 1_{11}-derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

Original language | English (US) |
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Pages (from-to) | 172-178 |

Number of pages | 7 |

Journal | Chemical Physics Letters |

Volume | 683 |

DOIs | |

State | Published - Sep 1 2017 |

## ASJC Scopus subject areas

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

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