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Density functional theory was used to investigate arsine interactions with palladium-doped single-walled carbon nanotubes (Pd/SWCNTs). Adsorption energies, quantum descriptors, bond order, atomic charge, optical properties, and electrostatic potential of Pd/SWCNTs, arsine and arsine-Pd/SWCNT complexes were calculated. The results show arsine is weakly bonded to Pd/SWCNTs through van der Waals type interactions. The interaction between Pd and Pd/SWCNT is physisorption as the binding energy and charge transfer are small, and adsorption distance is large. The electronic transitions from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) (H→L) have the maximal wavelength and the lowest oscillator strength.