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For the unhydrated species, when the number of metal ions around the SO42\u2212 ion is less than 3, the dominating effect to the v1-SO42\u2212 band is the polarization of the cations, while the M\u2013O bonding will be dominating as the number is equal to or more than 3. For the hydrated species, the coordinated structures of the Na+ ion in all ion pairs are not stable due to the strong effect of the SO42\u2212 ion but relatively stable in the triple ion (TI) clusters since there are fewer vacant hydration sites around the SO42\u2212. The v1-SO42\u2212 frequencies are close to that of the hydrated SO42\u2212 ion in the ion pairs and larger in both Na2SO4 and Na2SO4\/MgSO4 TI clusters. On the basis of our calculated results, the evolvement of Raman spectra in the Na2SO4\/MgSO4 droplet with the molar ratio of 1:1 is explained.<\/jats:p>","DOI":"10.1063\/1.3622859","type":"journal-article","created":{"date-parts":[[2011,8,26]],"date-time":"2011-08-26T22:53:26Z","timestamp":1314399206000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":7,"title":["<i>Ab initio<\/i> investigation on ion-associated species and association process in aqueous Na2SO4 and Na2SO4\/MgSO4 solutions"],"prefix":"10.1063","volume":"135","author":[{"given":"Hao","family":"Zhang","sequence":"first","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Song","family":"Wang","sequence":"additional","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chia-Chung","family":"Sun","sequence":"additional","affiliation":[{"name":"Jilin University State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, , Changchun 130023, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2011,8,26]]},"reference":[{"key":"2023061917265895000_c1","doi-asserted-by":"publisher","first-page":"176","DOI":"10.4319\/lo.1967.12.1.0176","volume":"12","year":"1967","journal-title":"Limnol. 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