A note on the electric quadrupole and higher electric moments of ozone (O3)

Abstract

We have obtained accurate ab initio and density functional theory values for the quadrupole, octopole and hexadecapole electric moments of the cyclic and open forms of ozone. Our best values have been calculated at the coupled cluster level of theory with molecule-specific basis sets. For the quadrupole moment (Θαβ/ea02) they are Θyy=−1.366 (cyclic), Θxx=−1.202, Θyy=1.426 and Θxx=−0.223 (open). For the octopole (Ωαβγ/ea03) and hexadecapole (Φαβγδ/ea04) moments our best results are Ωzzz=2.25, Φyyyy=19.53 (cyclic), Ωxxz=3.28, Ωzzz=−2.97, Φxxxx=−6.00, Φyyyy=−3.90 and Φzzzz=−3.54 (open).