高氯酸HClO $_4$和高氯酸酐Cl $_2$ O $_7$的非谐力场。内部极化的极端情况
Anharmonic force fields of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. An extreme case of inner polarization
摘要：
用密度泛函理论（DFT）计算了高氯酸（HClO）$_4$和高氯酸酐（Cl $_2$ O $_7$）分子在Kohn-Sham极限附近的非谐力场.计算的基频与现有的实验数据非常吻合。根据计算结果，对Cl $_2$ O $_7$的振动光谱提出了一些解释. HClO $_4$和Cl $_2$ O $_7$是“内极化”现象的特别严重的例子。极化一致基组pc-1和pc-2（以及它们的增广对应物）应分别在第二行原子上补充两个（优选三个）和一个（优选两个）高指数$d$函数。完整的非谐力场可作为电子支持信息。
英文摘要：
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. Calculated fundamental frequencies are in very good agreement with available experimental data. Some reassignments in the vibrational spectra of Cl$_2$O$_7$ are proposed based on our calculations. HClO$_4$ and Cl$_2$O$_7$ are particularly severe examples of the `inner polarization' phenomenon. The polarization consistent basis sets pc-1 and pc-2 (as well as their augmented counterparts) should be supplemented with two (preferably three) and one (preferably two) high-exponent $d$ functions, respectively, on second-row atoms. Complete anharmonic force fields are available as electronic supporting information.
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。
