{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T07:23:37Z","timestamp":1761895417243,"version":"3.41.2"},"reference-count":89,"publisher":"AIP Publishing","issue":"1","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2012,1,7]]},"abstract":"<jats:p>Electronic properties of benzene in water were investigated by a sequential quantum mechanical\/molecular dynamics approach. Emphasis was placed on the analysis of the structure, polarization effects, and ionization spectrum. By adopting a polarizable model for both benzene and water the structure of the benzene-water solution is in good agreement with data from first principles molecular dynamics. Further, strong evidence that water molecules acquire enhanced orientational order near the benzene molecule is found. Upon hydration, the quadrupole moment of benzene is not significantly changed in comparison with the gas-phase value. We are also reporting results for the dynamic polarizability of benzene in water. Our results indicate that the low energy behaviour of the dynamic polarizability of gas-phase and hydrated benzene is quite similar. Outer valence Green's function calculations for benzene in liquid water show a splitting of the gas-phase energy levels associated with the 1e1g(\u03c0), 2e2g, and 2e1u orbitals upon hydration. Lifting of the orbitals degeneracy and redshift of the outer valence bands is related to symmetry breaking of the benzene structure in solution and polarization effects from the surrounding water molecules.<\/jats:p>","DOI":"10.1063\/1.3671947","type":"journal-article","created":{"date-parts":[[2012,1,6]],"date-time":"2012-01-06T16:48:08Z","timestamp":1325868488000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":27,"title":["Structure and electronic properties of a benzene-water solution"],"prefix":"10.1063","volume":"136","author":[{"given":"Margarida P. S.","family":"Mateus","sequence":"first","affiliation":[{"name":"Grupo de F\u00edsica Matem\u00e1tica da Universidade de Lisboa 1 , Av. Professor Gama Pinto 2, 1649-003 Lisboa, Portugal"}]},{"given":"Nuno","family":"Galamba","sequence":"additional","affiliation":[{"name":"Grupo de F\u00edsica Matem\u00e1tica da Universidade de Lisboa 1 , Av. 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