论文标题
白金汉扩张中的分子多物和（超极化）。重新审视
Molecular Multipoles and (Hyper)Polarizabilities from Buckingham Expansion. Revisited
论文作者
论文摘要
白金汉的扩展对于理解分子多物和（超极化能力）很重要。在这项研究中，我们使用连续的泰勒系列对白金汉的扩展完全推导。基于此类推导，提出了在追踪形式中的一般白金汉的扩展，并可以从中实现具有高精度的有限场方法的数值计算。从追踪的多极端和多极多极极化到相应的无纹状体对应物的转换是用辅助跟踪的电场梯度实现的。有限场方法在本研究中的应用显示了与以前的理论计算和实验测量的良好协议。
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.
