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The adsorption of gas molecules (CO, NH$_3$, CO$_2$ ) on PolyanilineEmeraldine salt has been performed to study gas sensing. Density functionaltheory (DFT) and time dependent density functional theory (TD-DFT) calculationshave been carried out to compute the response mechanism of polyanilineemeraldine salt (PANI ES) oligoanalinines (with two to six rings) to gasmolecules. The optimized geometry and electronic structure corresponding tomolecule and complexes are computed with the pseudo-potential andfull-potential methods. The absorption spectra corresponding to polyanilineemeraldine salt molecule and its complexes are calculated using TD-DFT. Wefound it out that the electronic and optical features corresponding tocomplexes show more sensitive to the NH$_3$ adsorption. The optical absorptionspectrum analysis was used for all ( nPANI ES-X ) and isolated nPANI ES. Then,the related spectrum indicates that the $\lambda_{max}$ is shifted red or blue,is affected by the kind of complex.

Gas molecules (CO, NH$_3$, CO$_2$) sensing with Polyaniline Emardline salt (PANI ES) : a turbo TDDFT study