Interaction of CO/CO2 with small molecules – Influence of external electric field

Author(s)	Dr. Bapan Saha
Country	India
Abstract	Abstract: This work presents a computational study on how CO and CO2 interact with small aliphatic functional molecules: HF, HCN, NH3, PH3. Calculations were performed using Density Functional Theory (DFT) at B3YLP-D3(BJ)/6-31++G(d,p) level of theory. Interaction is feebly weak (< 5.00 kcalmol-1), exothermic, and non-spontaneous. NCI and RDG analysis have suggested the interaction to be primarily dispersive. Application of external electric field (EEF) exerted nominal to considerable impact on the stability of the interaction. The interaction energy of the complexes is found to depend on the direction and magnitude of the applied EEF.
Keywords	DFT, CO, CO2, external electric field, Interaction energy
Field	Chemistry
Published In	Volume 4, Issue 6, November-December 2022
Published On	2022-11-15
DOI	https://doi.org/10.36948/ijfmr.2022.v04i06.54615

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