Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds Kumar BN Anantha1, Mahadeva J1, Nandaprakash MB3,*, Bharath GC4, Somashekar R5 1Department of Physics, PES College of Arts, Science and Commerce, PET Research Foundation, Mandya-571401, Karnataka, India 3Department of Physics, Karnataka State Open University, Mukthagangotri, Mysuru-570006, Karnataka, India. 4Department of Physics, Regional Institute of Education, University of Mysore, Mysuru-570006, Karnataka, India. 5DOS in Material Science and RIE, University of Mysore, Manasagangotri, Mysuru-570006, Karnataka, India *Corresponding Author: MB Nandaprakash, Department of Physics, Karnataka State Open University, Mukthagangotri, Mysuru-570006, Karnataka, India, E-mail: nandaprakash_mb@rediffmail.com
Online Published on 29 December, 2022. Abstract Molecular dynamic study of benzene sulfonamide based compounds was carried out to compute several properties like phonon density of states, atomic electric potential and electric field gradient tensor components and then compared. This work establishes the correlation between physical properties and the quantity of carbon atoms in a molecule. The GULP program was used to do all the calculations and reported single crystal data. Top Keywords GULP, Benzene sulfonamide single crystals, Density of Phonon states, Atomic electric potential, Electric field gradient tensor. Top |