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As a result, a completely molecular-based, generalized FH Hamiltonian is acquired, which will be later useful for quantum exciton characteristics simulations, as shown in Paper II [R. Binder and I. Burghardt, J. Chem. Phys. 152, 204120 (202].We have performed ReaxFF molecular dynamics simulations of alkali metal-chlorine pairs in various liquid densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties associated with system. The radial circula
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