Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds
DOI:
https://doi.org/10.48165/Keywords:
GULP, benzene sulfonamide single crystals, Density of Phonon states, atomic electric potential, electric field gradient tensorAbstract
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.
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