An ab initio quantum chemical investigation of the structure and stability of ozone-water complexes

作者：Kumar Pradeep; Sathyamurthy N^*

来源：Chemical Physics, 2013, 415: 214-221.

DOI：10.1016/j.chemphys.2013.01.008

• Ozone-water
• MRCI
• Vertical excitation
• Atoms-in-molecules

Ab initio quantum chemical calculations have been carried out to investigate the structure and stability of 1:1 and 1:2 ozone-water complexes. All the geometries have been optimized at the CCSD level of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The importance of correlation-consistent basis sets in deciding the nature of critical points on these complexes is emphasized. An analysis based on the dipole moment of the complexes and the charge distribution on atoms follows. The effect of ozone molecule on the structure and properties of water dimer is also investigated. Values of the vertical electronic excitation energy and the corresponding transition dipole moment have been calculated for the ozone-water complexes using the multi-reference-configuration-interaction method and the aug-cc-pVTZ basis set. The calculated shift in vibrational frequencies due to complex formation is compared with the earlier reported experimental and theoretical values.

• 出版日期2013-3-29