• Atanu Bhattacharya

      Articles written in Journal of Chemical Sciences

    • Excited electronic state decomposition mechanisms of clusters of dimethylnitramine and aluminum

      Anupam Bera Atanu Bhattacharya

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      In this report, electronically non-adiabatic decomposition pathways of clusters of dimethylnitramine and aluminum (DMNA-Al and DMNA-Al2) are discussed in comparison to isolated dimethylnitramine (DMNA). Electronically excited state processes of DMNA-Al and DMNA-Al2 are explored using the complete active space self-consistent field (CASSCF) and the restricted active space self-consistent field (RASSCF) theories, respectively. Similar to the nitro-nitrite isomerization reaction pathway of DMNA, DMNA-Al$_n$ clusters also exhibit isomerization pathway. However, it involves several other steps, such as, first Al-O bond dissociation, then N-N bond dissociation followed by isomerization and finally NO elimination. Furthermore, DMNA-Al$_n$ clusters exhibit overall exothermic decomposition reaction pathway and isolated DMNA shows overall endothermic reaction channel.

    • On the Attosecond charge migration in Cl.....N, Cl.....O, Br.....N and Br.....O Halogen-bonded clusters: Effect of donor, acceptor, vibration, rotation, and electron correlation

      SANKHABRATA CHANDRA MOHAMMED MUSTHAFA IQBAL ATANU BHATTACHARYA

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      The electron-electron relaxation and correlation-driven charge migration process, which features pure electronic aspect of ultrafast charge migration phenomenon, occurs on a very short timescale in ionized molecules and molecular clusters, prior to the onset of nuclear motion. In this article, we have presented natureof ultrafast pure electronic charge migration dynamics through Cl.....N, Cl.....O, Br.....N, and Br.....O halogen bonds, explored using density functional theory. We have explored the role of donor, acceptor, electron correlation, vibration and rotation in charge migration dynamics through these halogen bonds. For this work, we have selected ClF, Cl₂, ClOH, ClCN, BrF, BrCl, BrOH, and BrCN molecules paired with either NH₃ or H₂O. We have found that the timescale for pure electron-electron relaxation and correlation-driven charge migration through the Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonds falls in the range of 300–600 attosecond. The primary driving force behind the attosecond charge migration through the Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonds is the energy difference (∆E) between two stationary cationic orbitals (LUMO-β and HOMO-β), which together represents the initial hole density immediately following vertical ionization. We have also predicted that the strength of electron correlation has significant effect on the charge migration timescale in Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonded clusters. Vibration and rotation are also found to exhibit profound effect on attosecond charge migration dynamics through halogen bonds.

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