Abstract
AbstractAstrochemistry is an interdisciplinary field involving chemistry, physics, and astronomy, which encompasses astronomical observations, modeling, as well as theoretical and experimental laboratory investigations. In the frame of the latter, this contribution provides an overview on the computational approaches supporting and complementing rotational spectroscopy experiments applied to astrochemical studies. The focus is on the computational strategies that permit accurate computations of structural and rotational parameters as well as of energetics and on their application to case studies, with particular emphasis on the so‐called “astronomical complex” organic molecules.
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