• Anuj Kumar

      Articles written in Pramana – Journal of Physics

    • A new temperature-dependent equation of state of solids

      Kamal Kapoor Anuj Kumar Narsingh Dass

      More Details Abstract Fulltext PDF

      In the present paper, a temperature-dependent equation of state (EOS) of solids is discussed which is found to be applicable in high-pressure and high-temperature range. Present equation of state has been applied in 18 solids. The calculated data are found in very good agreement with the data available from other sources.

    • Computational studies of third-order nonlinear optical properties of pyridine derivative 2-aminopyridinium p-toluenesulphonate crystal


      More Details Abstract Fulltext PDF

      We have reported a theoretical investigation on nonlinear optical behaviour, electronic and optical properties and other molecular properties of the organic nonlinear optical crystal 2-aminopyridinium ptoluenesulphonate(APPTS). The computation has been done using density functional theory (DFT) methodemploying 6-31G(d) basis set and Becke’s three-parameter hybrid functional (B3LYP). Calculated values of static hyperpolarizability confirm the good nonlinear behaviour of the molecule. Electronic behaviour and global reactivity descriptor parameters are calculated and analysed using HOMO–LUMO analysis. Energy band gap and simulated UV–visible spectrum show good agreement with experimental results. Other important molecular properties like rotational constant, zero-point vibrational energy, total energy at room temperature and pressure have also beencalculated in the ground state.

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