Molecular multipoles and (hyper)polarizabilities from the Buckingham expansion: revisited

DOI10.1088/1572-9494/AB8A0DzbMATH Open1451.81388arXiv2002.03170OpenAlexW3103871255MaRDI QIDQ5143554FDOQ5143554

Authors: Houxian Chen, Meng-Lin Liu, Tianying Yan 

Publication date: 12 January 2021

Published in: Communications in Theoretical Physics (Search for Journal in Brave)

Abstract: Buckingham expansion is important for understanding molecular multipoles and (hyper)polarizabilities. In this study, we give a complete derivation of Buckingham expansion in the traced form using successive Taylor series. Based on such derivation, a general Buckingham expansion in the traced form is proposed, and from which numerical calculations with finite field method of high accuracy can be achieved. The transformations from the traced multipoles and multipole-multipole polarizabilities to the corresponding traceless counterparts are realized with an auxiliary traced electric field gradient. The applications of the finite field method in this study show good agreements with previous theoretical calculations and experimental measurements.

Full work available at URL: https://arxiv.org/abs/2002.03170

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zbMATH Keywords

finite field methodmultipole\textit{ab initio} calculations(hyper)polarizabilityBuckingham expansion

Mathematics Subject Classification ID

Electro- and magnetostatics (78A30) Molecular physics (81V55) Multipole methods applied to problems in optics and electromagnetic theory (78M16) Mono-, di- and multipole moments (EM and other), gyromagnetic relations (81V60)

Cites Work

• Theoretical Studies of the Kerr Effect I: Deviations from a Linear Polarization Law

Uses Software

• GAUSSIAN

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