{"doi":"10.1063/1.458782","title":"Vibrational dephasing in computer simulated molten LiNO3","abstract":"<jats:p>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 the environment did not play any important role. Results of the simulation were compared with the infrared and isotropic Raman band shapes in molten LiNO3. The assumed interionic potentials in the present simulation were found to result in two slow vibrational dephasing of the ν1 mode and too fast dephasing of the ν2 mode as compared with the spectroscopic results. The effect of vibration–rotation coupling on the vibrational spectra was found to be small in this system.</jats:p>","journal":"The Journal of Chemical Physics","year":1990,"id":675774,"datarank":1.256968559081454,"base_score":2.9444389791664403,"endowment":2.9444389791664403,"self_citation_contribution":0.44166584687496613,"citation_network_contribution":0.815302712206488,"self_endowment_contribution":0.44166584687496613,"citer_contribution":0.815302712206488,"corpus_percentile":null,"corpus_rank":null,"citation_count":18,"citer_count":13,"citers_with_citation_signal":12,"citers_with_endowment":12,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1765695,"name":"Katsunosuke Machida","orcid":null,"position":1,"is_corresponding":false},{"id":1765697,"name":"Motohisa Oobatake","orcid":null,"position":2,"is_corresponding":false},{"id":459746,"name":"Soichi Hayashi","orcid":"0000-0003-3641-3491","position":3,"is_corresponding":false},{"id":1765694,"name":"Toshiko Katō","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Vibrational dephasing in computer simulated molten LiNO3","abstract":"<jats:p>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 the environment did not play any important role. Results of the simulation were compared with the infrared and isotropic Raman band shapes in molten LiNO3. The assumed interionic potentials in the present simulation were found to result in two slow vibrational dephasing of the ν1 mode and too fast dephasing of the ν2 mode as compared with the spectroscopic results. 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