A note on the electric quadrupole and higher electric moments of ozone (O-3)

作者:Maroulis George*
来源:Chemical Physics Letters, 2012, 525-26: 49-53.
DOI:10.1016/j.cplett.2012.01.010

摘要

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 (Theta(alpha beta)/ea(0)(2)) they are Theta(yy) = -1.366 (cyclic), Theta(xx) = -1.202, Theta(yy) = 1.426 and Theta(xx) = -0.223 (open). For the octopole (Omega(alpha beta gamma)/ea(0)(3)) and hexadecapole (Phi(alpha beta gamma delta)/ea(0)(4)) moments our best results are Omega(zzz) = 2.25, Phi(yyyy) = 19.53 (cyclic), Omega(xxz) = 3.28, Omega zzz = -2.97, Phi(xxxx) = -6.00, Phi(yyyy) = -3.90 and Phi(zzzz) = -3.54 (open).

  • 出版日期2012-2-16