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Astronomical complex organic molecules: Quantum chemistry meets rotational spectroscopy
Author(s) -
Puzzarini Cristina
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25284
Subject(s) - astrochemistry , quantum chemistry , rotational spectroscopy , spectroscopy , molecular spectroscopy , rotational dynamics , field (mathematics) , chemistry , molecule , organic molecules , physics , computational chemistry , statistical physics , computational physics , astrophysics , astronomy , supramolecular chemistry , quantum mechanics , interstellar medium , galaxy , mathematics , pure mathematics
Abstract Astrochemistry 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.