HIGH-LEVEL QUANTUM CHEMICAL CALCULATIONS OF OZONE-WATER COMPLEXES

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ROOHI H.; AHMAD POUR E.

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Journal Paper

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Journal: PHYSICAL CHEMISTRY RESEARCH Year:2013 | Volume:1 | Issue:1 Page(s): 41-51

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Title

HIGH-LEVEL QUANTUM CHEMICAL CALCULATIONS OF OZONE-WATER COMPLEXES

Author(s)

ROOHI H. | AHMAD POUR E. | Issue Writer Certificate

Keywords

O3-H2O COMPLEXES

QUANTUM CHEMICAL CALCULATIONS

NON-HYDROGEN BONDED INTERACTION

Abstract

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 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 O¼H hydrogen bonding and O¼O interaction. The most stable structure is non-hydrogen bonded one with double O¼O interactions. The binding energies of the most stable complex, corrected with BSSE and ZPE, range from -5.99 to -12.20 kJ mol-1 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 (O3¼OH2) 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 Ao, respectively, in good agreement with the experimental value of 2.957 Ao. The AIM calculations predict that the O¼O and O¼H interactions in O3-H2O complexes are electrostatic in nature.

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APA: Copy

ROOHI, H., & AHMAD POUR, E.. (2013). HIGH-LEVEL QUANTUM CHEMICAL CALCULATIONS OF OZONE-WATER COMPLEXES. PHYSICAL CHEMISTRY RESEARCH, 1(1), 41-51. SID. https://sid.ir/paper/333844/en

Vancouver: Copy

ROOHI H., AHMAD POUR E.. HIGH-LEVEL QUANTUM CHEMICAL CALCULATIONS OF OZONE-WATER COMPLEXES. PHYSICAL CHEMISTRY RESEARCH[Internet]. 2013;1(1):41-51. Available from: https://sid.ir/paper/333844/en

IEEE: Copy

H. ROOHI, and E. AHMAD POUR, “HIGH-LEVEL QUANTUM CHEMICAL CALCULATIONS OF OZONE-WATER COMPLEXES,” PHYSICAL CHEMISTRY RESEARCH, vol. 1, no. 1, pp. 41–51, 2013, [Online]. Available: https://sid.ir/paper/333844/en

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