High-Level Quantum Chemical Calculations of Ozone-Water Complexes
نویسندگان
چکیده مقاله:
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hydrogen bonding and O∙∙∙O interaction. The most stable structure is non-hydrogen bonded one with double O∙∙∙O interactions. The binding energies of the most stable complex corrected with BSSE and ZPE range from -5.99 to -12.20 kJ/mol at CCSD(T)/AUG-cc-pVTZ, QCISD(T)/AUG-cc-pVTZ and MP4(SDTQ)/AUG-cc-pVTZ high levels of theory. The equilibrium distance between centers of monomers (O3∙∙∙OH2) in the most stable complex at the CCSD(T)/AUG-cc-pVDZ and CCSD(T)/AUG-cc-pVTZ levels is 2.9451 and 2.9448 Å, respectively, in good agreement with the experimental value of 2.957 Å. The AIM calculations predict that the O∙∙∙O and O∙∙∙H interactions in O3–H2O complexes are electrostatic in nature.
منابع مشابه
high-level quantum chemical calculations of ozone-water complexes
the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...
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عنوان ژورنال
دوره 1 شماره 1
صفحات 41- 51
تاریخ انتشار 2013-06-01
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