Interaction-induced Electric Properties of van der Waals Complexes by Victor N. Cherepanov Yulia N. Kalugina & Mikhail A. Buldakov

Author:Victor N. Cherepanov, Yulia N. Kalugina & Mikhail A. Buldakov
Language: eng
Format: epub
Publisher: Springer International Publishing, Cham

4.1 Interaction-induced Polarizability Theory

4.1.1 Ab Initio Calculation Features

The polarizability is the second derivative of the interaction energy by the external field . The calculation formulas can be also obtained using the finite-difference method like for the dipole moment. As a result, for example, the 3-point finite difference approximation (with errors of order ) gives

(4.1.1)

Also, the more accurate formula proposed by Maroulis [41] allows to eliminate the contribution of higher-order terms to the polarizability:

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