Abstract A new computerized package for the rapid processing and analysis of dense rotational spectra is described. The package is based on the automated identification of user-specified spectral progressions and interacts with the operator through a simple graphical user interface. In addition to containing an algorithm for obtaining spectral assignments, the package includes a peak-finder with adjustable baseline drift compensation, seamless interfacing with Pickett’s SPFIT and SPCAT programs, and a number of visualization features. The utility of the program is illustrated through its application to the analysis of new spectra of pivalic anhydride, (CH3)3CCOOCOC(CH3)3. Spectra of the parent, as well as all isotopologues with single heavy-atom substitution, are reported, as are calculations for the parent species at the M06-2X/6-311++G(3df,3pd) level of theory. The central oxygen atom is poorly located due to its proximity to the center of mass of the molecule, but a Kraitchman analysis of the fitted rotational constants otherwise provides a detailed structural characterization of the heavy-atom frame. The two carbonyl groups are not coplanar, but rather form a dihedral angle of 53.9(39) deg.

中文翻译：

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基于光谱渐进的密集旋转光谱分配和拟合的新程序：在新戊酸酐的微波光谱中的应用

摘要 描述了一种用于快速处理和分析密集旋转光谱的新计算机化软件包。该软件包基于用户指定的光谱级数的自动识别，并通过简单的图形用户界面与操作员进行交互。除了包含用于获得光谱分配的算法外，该软件包还包括具有可调基线漂移补偿的寻峰器、与 Pickett 的 SPFIT 和 SPCAT 程序的无缝接口以及许多可视化功能。该程序的实用性通过其在新戊酸酐 (CH3)3CCOOCOC(CH3)3 的新光谱分析中的应用得到说明。报告了母体的光谱，以及所有具有单个重原子取代的同位素体，以及 M06-2X/6-311++G(3df, 3pd) 理论水平。中心氧原子由于靠近分子的质心而位置不佳，但对拟合旋转常数的 Kraitchman 分析提供了重原子框架的详细结构特征。两个羰基不共面，而是形成一个 53.9(39) 度的二面角。