On the Dissociation of Ground State <i>trans</i>-HOOO Radical: A Theoretical Study

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At this point, it is worth pointing out that this upper bound value ofD0was determined for the DOOO•isotopomer.(50)Derro et al.(51)suggested that a reduced value ofD0is expected for HOOO•because the ZPVEs of HOOO•and HO•are likely to be larger than those of DOOO•and DO•, respectively. In fact, we have calculated the ZPVEs of DOOO•and DO•at the CASSCF(19,15)/aug-cc-pVTZ level of theory (see Table S2,Supporting Information). The resulting values, in conjunction with the ZPVE of O2, give a Δ(ZPVE) of −2.3 kcal/mol for the dissociation of DOOO•, which is 0.5 kcal/mol larger than the value of −2.8 kcal/mol calculated at the same level of theory for the dissociation of HOOO•. The estimatedcorrectedexperimentalD0upper bound value of HOOO•is, thus, 5.3 − 0.5 kcal/mol, namely, 4.8 kcal/mol.

It takes about 400 h of CPU time to perform a single point calculation of the energy plus energy gradients at the CASPT2(19,15)/aug-cc-pVTZ level on a 3.0 GHz Intel Xeon E5472 CPU.