Vibrational dephasing in computer simulated molten LiNO3

The vibrational dephasing of nitrate ions was studied in a molecular dynamics simulation of molten LiNO3, which included all degrees of freedom of vibrating nitrate ions. For the interionic interaction, a Coulomb pair potential with a Born‐type repulsion was adopted as a standard potential, and the effect on vibrational dephasing of a potential well of varying depth between Li+ and O of NO−3 was studied. Vibrational correlation functions 〈Qi(0)Qi(t)〉 for the ν1 and ν2 modes of NO−3 were calculated and the vibrational spectra were obtained from their Fourier transforms. It was found that the vibrational correlation functions for the two modes decayed rapidly and the vibrational linewidths increased considerably as the well depth increased. Two simulations for the harmonic and the anharmonic intraionic potentials for NO stretching suggested that pure interionic interaction induced broadening dominated the band width of the ν1 mode in this melt, while vibrational anharmonicity coupled to the forces due to th...

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