Author/Authors :
Müller، نويسنده , , Thomas and Xantheas، نويسنده , , Sotiris S. and Dachsel، نويسنده , , Holger and Harrison، نويسنده , , Robert J. and Nieplocha، نويسنده , , Jaroslaw and Shepard، نويسنده , , Ron and Kedziora، نويسنده , , Gary S. and Lischka، نويسنده , , Hans، نويسنده ,
Abstract :
The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3(X̃, 1A1) → O2(X, 3Σ−g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.
