Electric properties of the ozone molecule

✍ Scribed by K. Andersson; P. Borowski; P.W. Fowler; P.-Å. Malmqvist; B.O. Roos; A.J. Sadlej

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 439 KB
• Volume: 190
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85353-c

✦ Synopsis

The dipole moment, quadrupole moment and dipole polarisability of 03 are calculated by the self-consistent field (SCF), many-body perturbation theory (MBPT), complete active space SCF (CASSCF), restricted active space SCF (RASSCF), multireference CI (MRCI) and CASSCF-perturbation theory (CASPT) methods, using a 5s3p2d polarised basis set. At the CASPT-2 level, the dipole moment is #b=0.2136 au. The quadrupole moments are O,~=-1.158, Obb=--0.260, Oct= + 1.418; and the polarisability anisotropies are ct~-abb = 16.2 and aaa-otto= 18.6, all in atomic units. Experimental data for these quantities are 0.2100( I ), -1.03( ), -0.52( ), + 1.55( ), and 19.2(7), 17.9(7), respectively. Similar results are obtained by CASSCF, RASSCF and MRCI, and by MBPT when taken to fourth order. The transverse in-plane polarisability obtained by the singlereference methods shows an erratic behaviour, which is similar to known variations in computed antisymmetric stretching frequencies.