Please use this identifier to cite or link to this item:
http://hdl.handle.net/20.500.12188/14881
DC Field | Value | Language |
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dc.contributor.author | Pejov, Ljupčo | en_US |
dc.contributor.author | Spångberg, Daniel | en_US |
dc.contributor.author | Hermansson, Kersti | en_US |
dc.date.accessioned | 2021-09-24T07:03:41Z | - |
dc.date.available | 2021-09-24T07:03:41Z | - |
dc.date.issued | 2010-11-07 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12188/14881 | - |
dc.description.abstract | The anharmonic OH stretching vibrational frequencies, ν(OH), for the first-shell water molecules around the Li(+), Ca(2+), Mg(2+), and Al(3+) ions in dilute aqueous solutions have been calculated based on classical molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations. For Li(+)(aq), Ca(2+)(aq), Mg(2+)(aq), and Al(3+)(aq), our calculated IR frequency shifts, Δν(OH), with respect to the gas-phase water frequency, are about -300, -350, -450, and -750 cm(-1), compared to -290, -290, -420, and -830 cm(-1) from experimental infrared (IR) studies. The agreement is thus quite good, except for the order between Li(+) and Ca(2+). Given that the polarizing field from the Ca(2+) ion ought to be larger than that from Li(+)(aq), our calculated result seems reasonable. Also the absolute OH frequencies agree well with experiment. The method we used is a sequential four-step procedure: QM(electronic) to make a force field+MD simulation+QM(electronic) for point-charge-embedded M(n+) (H(2)O)(y) (second shell) (H(2)O)(z) (third shell) clusters+QM(vibrational) to yield the OH spectrum. The many-body Ca(2+)-water force-field presented in this paper is new. IR intensity-weighting of the density-of-states frequency distributions was carried out by means of the squared dipole moment derivatives. | en_US |
dc.language.iso | en | en_US |
dc.publisher | AIP Publishing | en_US |
dc.relation.ispartof | The Journal of chemical physics | en_US |
dc.title | Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K | en_US |
dc.identifier.doi | 10.1063/1.3460261 | - |
dc.identifier.url | http://aip.scitation.org/doi/pdf/10.1063/1.3460261 | - |
dc.identifier.volume | 133 | - |
dc.identifier.issue | 17 | - |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Faculty of Natural Sciences and Mathematics: Journal Articles |
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