白金汉展开的分子多极和（超）极化率。重温
Molecular Multipoles and (Hyper)Polarizabilities from Buckingham Expansion. Revisited
摘要：
白金汉展开对于理解分子多极和（超）极化率是很重要的。在这项研究中，我们给出了一个完整的推导白金汉展开的跟踪形式使用连续泰勒级数。在此基础上，提出了一种追踪形式的广义Buckingham展开式，由此可实现高精度的有限域数值计算。利用辅助的示踪电场梯度实现了从示踪多极和多极-多极极化率到相应的无示踪极化率的转换。有限场方法在本研究中的应用表明，与以前的理论计算和实验测量结果良好的协议。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
