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Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study

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Abstract

The resonant low-energy electron (LEE) induced scattering off biomolecules is proposed to undergo dissociative electron attachment (DEA) as one of the favoured pathways. In the current work, we have considered the citric acid molecule due to its biological relevance in the Krebs cycle, in which LEEs may affect and lead to metabolic dysfunction. To investigate the DEA pathway of citric acid, we implemented the local complex potential-based time-dependent wavepacket (LCP-TDWP) approach. From our calculation, we observed that the vertical attachment energy (VAE) of the citric acid system is found to be −1.17 eV, and the electron attaches itself to the 2-carboxylic acid group to form a transient negative ion (TNI) which further dissociates into a free radical and a radical anion. The lifetime for the TNI is around 1000 fs, with a maximum cross-section seen at 1.09 eV.

Graphical abstract

The interaction of low-energy electrons with citric acid can lead to dissociative electron attachment (DEA). In the current work, we used the local complex potential-based time-dependent wave packet (LCP-TDWP) approach to investigate DEA to citric acid. The time evolution of the probability density suggests the possibility of a boomerang model.

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Acknowledgments

The authors thank the Supercomputing facility ‘PARAM-Ishan’ and National Supercomputing Mission (NSM) for providing computing resources of ‘PARAM Kamrupa’ at IIT Guwahati, which is implemented by C-DAC and supported by the Ministry of Electronics and Information Technology (MeitY). This work has been partially supported by a grant from the Department of Science and Technology (DST) [Grant No. SB/S1/PC-90/2012], India, to M.S. S. K. acknowledges PMRF and the Ministry of Human resource development, Government of India, H.K.S acknowledges the Ministry of Human resource development, Government of India. H.P.B. is thankful for the support from the Department of Science and Technology (DST), Government of India for the fellowship vide the registration number IF170899/2017. The authors also thank the Department of Chemistry, IIT Guwahati, for infrastructure facilities.

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  1. Indian Institute of Technology Guwahati, Assam, 781 039, India

    Shubham Kumar, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya & Manabendra Sarma

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  1. Shubham Kumar
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  2. Haobam Kisan Singh
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Correspondence to Manabendra Sarma.

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Dedicated to Prof. S.P. Bhattacharyya on the occasion of his 75th birthday.

Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems

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Kumar, S., Singh, H.K., Bhattacharyya, H.P. et al. Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study. J Chem Sci 135, 88 (2023). https://doi.org/10.1007/s12039-023-02200-2

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