Περίληψη:
In the current work we propose an elucidation of the electronic structure of carbonic acid, H2CO3 = (HO)2CO, through multi reference configuration interaction methods. We study the formation of both carbonic acid and related species like the parental H2CO species and the isoelectronic F2CO molecule along the X2C + O and 2X + CO C2v paths (X = H, F, and OH). The participation of the excited states of their fragments appears to be transparent in the evolution of both the energy profiles and the non adiabatic coupling matrix elements of the corresponding states. © 2021 Informa UK Limited, trading as Taylor & Francis Group.
Λέξεις-κλειδιά:
Electronic structure; Organic acids, Ab initio study; Carbonic acids; Corresponding state; Energy profile; Multi reference configuration interactions; Non-adiabatic coupling, Carbon dioxide
