2017
DOI: 10.1002/wcms.1349
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Computational challenges in Astrochemistry

Abstract: Cosmic evolution is the tale of progressive transition from simplicity to complexity. The newborn universe starts with the simplest atoms formed after the Big Bang and proceeds toward ‘astronomical complex organic molecules’ (astroCOMs). Understanding the chemical evolution of the universe is one of the main aims of Astrochemistry, with the starting point being the knowledge whether a molecule is present in the astronomical environment under consideration and, if so, its abundance. However, the interpretation … Show more

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Cited by 54 publications
(62 citation statements)
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References 208 publications
(391 reference statements)
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“…The localization subsets obtained for different choices of the maximum acceptable error e max are listed in Table IV. For e max = 100 cm −1 , three different subsets are obtained: the C-H stretching vibrations (modes 9-12), the out-of plane vibrations (modes 2-4), and all other vibrations (modes 1, [5][6][7][8]. This matches the manual assignment considered in Sect.…”
supporting
confidence: 61%
See 1 more Smart Citation
“…The localization subsets obtained for different choices of the maximum acceptable error e max are listed in Table IV. For e max = 100 cm −1 , three different subsets are obtained: the C-H stretching vibrations (modes 9-12), the out-of plane vibrations (modes 2-4), and all other vibrations (modes 1, [5][6][7][8]. This matches the manual assignment considered in Sect.…”
supporting
confidence: 61%
“…The combination of experiment and theory allows, e.g., for the elucidation of gas-phase structures of biomolecules [1][2][3][4] and the identification of complex organic molecules in interstellar space. [5,6] While the calculation of vibrational spectra of molecules with up to a few hundred atoms is nowadays routinely possible within the harmonic approximation (see, e.g., Refs. 7-9), the inclusion of anharmonicities is hampered by several computational bottlenecks and is in general only possible for rather small molecules.…”
Section: Introductionmentioning
confidence: 99%
“…All computations have been performed by means of density functional theory employing the B3LYP functional (Becke, 1993) with the double-zeta basis sets SNSD (Barone et al, 2014), and including Grimme's dispersion correction D3 (in conjunction with Becke-Johnson damping) (Ehrlich et al, 2011;Grimme et al, 2011Grimme et al, , 2010. This approach has been well tested for structural and spectroscopy properties of biological molecules of astrochemical interest (Barone et al, 2015;Biczysko et al, 2018;Fornaro et al, 2014;Fornaro et al, 2015a;Fornaro et al, 2015b).…”
Section: Anharmonic Computational Spectroscopy Calculationsmentioning
confidence: 99%
“…In GVPT2 computations, the default criteria for anharmonic resonances have been exploited, and variational corrections have been applied to both energies and IR intensities. Moreover, considering that the large amplitude-motion (LAM) vibrations, which cannot be well-described by perturbative approaches, may contaminate the overall VPT2 treatment and higher frequency vibrations, LAM-free VPT2 scheme have been used in this work (where all LAMs anharmonic constants are excluded from the VPT2) (Biczysko et al, 2018). For all molecules, vibrations with harmonic frequencies below 200 cm -1 have been considered as LAMs.…”
Section: Anharmonic Computational Spectroscopy Calculationsmentioning
confidence: 99%
“…All computations have been performed by means of density functional theory employing the B3LYP functional (Becke, 1993) with the double-zeta basis sets SNSD (Barone et al, 2014), and including Grimme's dispersion correction D3 (in conjunction with Becke-Johnson damping) (Ehrlich et al, 2011;Grimme et al, 2011Grimme et al, , 2010. This approach has been well tested for structural and spectroscopy properties of biological molecules of astrochemical interest (Fornaro et al, 2014;Fornaro et al, 2015a;Barone et al, 2015;Fornaro et al, 2015b;Biczysko et al, 2018). In GVPT2 computations, the default criteria for anharmonic resonances have been exploited, and variational corrections have been applied to both energies and IR intensities.…”
Section: Anharmonic Computational Spectroscopy Calculationsmentioning
confidence: 99%