Example: calculations of electric properities of neodimium iodide molecules

Molecular dipole moments and (for nonpolar systems) dipole polarizabilities are input data for evaluating elastic electron scattering cross sections, which are required for modeling transport properties in plasma and rate constants of ion-molecular reactions. Here we present the results of calculations of dipole moments for NdI and NdI2 and dipole polarizabilities for NdI3 performed by Kintech Lab experts.

The most direct and accurate approach to evaluating electric properties called the finite-field technique has been employed. A molecule is placed in an external electric field and its energy is computed as a function of field strength. The electric property values are then derived as parameters of this function.

In the figure below one can see the energy of the NdI3 molecule (planar equilibrium configuration, regular triangle) in a uniform electric field directed in-plane or perpendicularly to the molecular plane. The energy values were calculated using relativistic density functional theory with accurate hybrid functionals and flexible Gaussian basis sets. The polarizabilitiy components were evaluated as second derivatives of energy with respect to the field strength.

 

Энергия молекулы NdI3 (планарная равновесная конфигурация, обычный треугольник) в однородном электрическом поле, направленном в плоскости или перпендикулярно плоскости молекулы.
Энергия молекулы NdI3 (планарная равновесная конфигурация, обычный треугольник) в однородном электрическом поле, направленном в плоскости или перпендикулярно плоскости молекулы.

Results of electric properties calculations of neodymium iodides
Molecule Polarizability, a.u. Dipole moment, a.u.
NdI - 1.74
NdI2 - 2.23
NdI3 86 172 (143) * 0

* Calculated electric properties of neodymium iodides

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