Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?

arXiv:2404.04225v1 Announce Type: cross
Abstract: Rotational spectroscopy is the most accurate method for determining structures of molecules in the gas phase. It is often assumed that a rotational spectrum is a unique "fingerprint" of a molecule. The availability of large molecular databases and the development of artificial intelligence methods for spectroscopy makes the testing of this assumption timely. In this paper, we pose the determination of molecular structures from rotational spectra as an inverse problem. Within this framework, we adopt …

abstract artificial artificial intelligence arxiv availability cs.lg databases development identify intelligence molecules physics.chem-ph spectroscopy spectrum twins type