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arXiv · 2305.17637

Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems

Tapas Sahoo·Gautam Gangopadhyay
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Abstract

A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid, and only the continuous rotational degrees of freedom are considered. The constituents of a many-body system interact through the dipole-dipole interaction because the molecules have a permanent dipole moment. The workability of our approach has been demonstrated by estimating the ground-state energy, order parameter and nearest neighbour correlation for the systems of 2 and 3 HF molecules using quantum Monte Carlo simulations based on the path integral ground state methodology. The results agree satisfactorily with those obtained from exact Hamiltonian matrix diagonalization. In addition, the effect of neighbours on the ground state properties has been investigated for larger systems. The converged ground-state energy per neighbour as a function of inter-nuclear separation is considered to be the equation of state for the system. The chemical potential of the rotor chains also supports the convergence test.

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Tapas Sahoo, Gautam Gangopadhyay. 2023-05-28. Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems. https://doi.org/10.1080/00268976.2023.2242967

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