A HIGH SPEED FITTING PROGRAM FOR ROTATIONAL SPECTROSCOPY

Abstract

The recent advent of chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy has dramatically increased the amount of data available to microwave spectroscopists. However, this information is only useful when it can be translated into molecular information, and ultimately chemical knowledge. With such large volumes of information, new, more sophisticated tools are required to fully interpret the data without large increases in research hours required. Several methods, both computational and experimental, have been developed to simplify and automate the assignment of microwave spectra. Such tools can also make microwave spectroscopy far more approachable and usable for non-experts. To manage the expanding data volumes and use cases of microwave spectroscopy, increasingly computationally efficient spectral assignment methods are desirable to enable rapid and complete spectral assignment.

We have recently developed a numerically efficient, high-speed program for the prediction and fitting of rotational spectra. This program is built on a simple framework that is applicable to a wide variety of molecules. We will present this program, discuss its performance, and demonstrate its use in fitting CP-FTMW spectra.