来自纯转动测量的全局经验势
Global empirical potentials from purely rotational measurements
摘要：
最近出现的啁啾脉冲FTMW技术已经创建了一个纯粹的旋转光谱的分子，没有振动信息是已知的。越来越多的光谱需要一种方法来建立分子的经验势能面，而不依赖于任何振动测量。以ZnO为例，我们展示了一种有效实现这一目标的强大技术。我们首先测量八个新的超高精度（$\pm2$ kHz）纯旋转跃迁的$X$状态的ZnO。将它们与先前对同一系统中不同跃迁的高精度（$\pm50$ kHz）纯旋转测量相结合，我们获得了跨越井底部10%的数据。尽管没有使用任何振动信息，我们的经验势能够确定的振动间距和键长的大小，与精度是三个以上和两个数量级以上，分别比以前已知的最精确的经验值，最准确的\emph{ab initio}计算在今天的范围。通过计算$C_{6},$ $C_{8},$和$C_{10}$长程常数并使用它们来锚定井的顶部，我们的势是与\emph{ab initio}计算非常一致的\emph{globally}，而不需要振动光谱，也不需要在井的顶部90%中的\emph{any}数据。
英文摘要：
The recent advent of chirped-pulse FTMW technology has created a plethora of pure rotational spectra for molecules for which no vibrational information is known. The growing number of such spectra demands a way to build empirical potential energy surfaces for molecules, without relying on any vibrational measurements. Using ZnO as an example, we demonstrate a powerful technique for efficiently accomplishing this. We first measure eight new ultra-high precision ($\pm2$ kHz) pure rotational transitions in the $X$-state of ZnO. Combining them with previous high-precision ($\pm50$ kHz) pure rotational measurements of different transitions in the same system, we have data that spans the bottom 10\% of the well. Despite not using any vibrational information, our empirical potentials are able to determine the size of the vibrational spacings and bond lengths, with precisions that are more than three and two orders of magnitude greater, respectively, than the most precise empirical values previously known, and the most accurate \emph{ab initio} calculations in today's reach. By calculating the $C_{6},$ $C_{8},$ and $C_{10}$ long-range constants and using them to anchor the top of the well, our potential is \emph{globally} in excellent agreement with \emph{ab initio} calculations, without the need for vibrational spectra and without the need for \emph{any} data in the top 90\% of the well.
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