The effect of deformation and intermolecular interaction on the absorption spectrum of 5-aminotetrazole and hydrazine: A computational molecular spectroscopy study on hydrazinium 5-aminotetrazolate

•The effect of deformation and intermolecular interaction on the absorption spectrum.•The absorption spectrum of hydrazinium 5-aminotetrazolate in the gas and water.•The SAC-CI method was used for calculating the absorption spectra.•Seven complexes were considered for hydrazinium 5-aminotetrazolate.

In the present work, the UV absorption spectra of seven complexes of hydrazinium 5-aminotetrazolate (HY-5AT), in the range of 4–12 eV, were calculated in both gas and water. The UV absorption spectra of the selected HY-5AT complexes were also calculated in the absence of the intermolecular interaction between 5-aminotetrazole (5AT) and hydrazine (HY) and compared with the calculated UV absorption spectra of isolated HY and 5AT in the gas phase to see the effect of deformation on the electronic structures of the fragments. In addition, the calculated spectra of HY-5AT complexes were compared with the corresponding calculated spectra of HY-5AT complexes in the absence of the interaction between HY and 5AT to see the effect of interaction between two fragments on the absorption spectra of the complexes. Similar studies were performed on the most stable structure of HY-5AT complex in water and different trend was observed for the effect of deformation and interaction on the absorption spectrum of complex compared to the gas phase.

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