Research Projects

Now-a-days, human civilization is facing global challenges from climate change, stratospheric ozone depletion, acid mine drainage and many other environmental threats. Therefore, a synergistic research work of three established domains, earth observation, computer modelling (in-silico calculations) and laboratory experiments need to be performed for in-depth understanding and prevention of reactions involved in environmental pollutions. [J. Phys. Chem. A, 2024, 128, 6613−6635] I wish to perform ab initio investigations, namely, calculations of optimized structure, single-point energy, dipole moment and many other properties for various atmospheric/hydrospheric reactions. [J. Am. Chem. Soc. 2005, 127, 3391−3399.] After optimization, those parameters will be used to generate adiabatic potential energy curves (PECs) / surfaces (PESs) and non-adiabatic coupling terms (NACTs) along reaction coordinates to compute heat of formation, reaction rates and many other properties in a systematic way. Since the NACTs exhibit singular behavior at the close vicinity of degenerate point(s) over the configuration space, the effects of such couplings will be included in the diabatic PECs/PESs and couplings (smooth, single-valued and continuous) using first principle based adiabatic to diabatic transformation (ADT) [Phys. Chem. Chem. Phys. (Perspective), 2020, 22, 27496]. The diabatization procedure helps us to predict the feasibility (exothermicity and endothermicity) of a particular environmental reaction in a more accurate way as well as to calculate the UV visible spectra of the products. As prototype examples, I shall consider two environmentally alarming phenomena, where the reagents act as potent pollutants leading to ecological disaster. The O₃ layer in the stratosphere is highly beneficial for the living beings due to its dissociation into O radical and O₂ molecule in presence of UV light, i.e., the biota remains protected from such electromagnetic radiation. In presence of Cl radical [chlorofluorocarbons (CFCs) are one of the sources], the depletion of O₃ is enhanced by many folds and therefore, computational study is indeed necessary to design substitutes of CFCs (like CBr₂Cl₂) with minimal amount of Cl generation. On the other hand, the aquatic life is being threatened by acid mine drainage originating from coal mine containing pyrites (FeS₂), where Fe2+ is oxidized to Fe3+ and subsequently releases H+ leading to acidic water. In this context, in-silico studies are necessary for the reactions between Fe2+ and Fe3+ with various ion exchange resins (like sodium polystyrene sulphonate) so that such metal ions can be trapped from the waste water using the most reactive as well as cost-effective resins. The proposal is expected to enrich both the theoretical chemistry and environmental engineering communities due to the implementation of quantum chemical methods, ADT methodology for diabatization followed by widespread application in various industries.