### 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 111 rotational level of H_{2}O. The lowest-energy 111-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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Journal | Chemical Physics Letters |

DOIs | |

State | Accepted/In press - Jan 9 2017 |

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### ASJC Scopus subject areas

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

### Cite this

**Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H _{2}O@C_{60} assemblies.** / Felker, Peter M.; Bacic, Zlatko.

Research output: Contribution to journal › Article

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TY - JOUR

T1 - Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

AU - Felker, Peter M.

AU - Bacic, Zlatko

PY - 2017/1/9

Y1 - 2017/1/9

N2 - 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.

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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U2 - 10.1016/j.cplett.2017.02.027

DO - 10.1016/j.cplett.2017.02.027

M3 - Article

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -