An ab initio study on the bonding in H₂CO₃ and related species

Abstract

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 C_2v 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• H₂CO
• F₂CO
• H₂CO₃
• non adiabatic

Disclosure statement

No potential conflict of interest was reported by the author(s).