Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: a theoretical study including environment polarization effect

Abstract

The dipole moment, linear polarizability and first hyperpolarizability of the 3-methyl-4-nitropyridine-1- oxyde (POM) molecules in solid phase were determined by applying iteratively a supermolecule approach in combination with an electrostatic embedding scheme, in which the surrounding molecules are represented by point charges. It is found that the electrostatic interactions with the surrounding molecules lead to a quasi-vanishing molecular dipole moment for the unit cell, in concordance with the experiment. The environment polarization effect is mild for the linear polarizability but it can be marked for the first hyperpolarizability