Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life.
Abstrak
Gas-phase molecular spectroscopy is a natural playground for accurate quantum-chemical computations. However, the molecular bricks of life (e.g., DNA bases or amino acids) are challenging systems because of the unfavorable scaling of quantum-chemical models with the molecular size (active electrons) and/or the presence of large-amplitude internal motions. From the theoretical point of view, both aspects prevent the brute force use of very accurate but very expensive state-of-the-art quantum-chemical methodologies. From the experimental point of view, both features lead to congested gas-phase spectra, whose assignment and interpretation are not at all straightforward. Based on these premises, this review focuses on the current status and perspectives of the fully a priori prediction of the spectral signatures of medium-sized molecules (containing up to two dozen atoms) in the gas phase with special reference to rotational and vibrational spectroscopy of some representative molecular bricks of life. Expected final online publication date for the Annual Review of Physical Chemistry, Volume 74 is April 2023. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
Topik & Kata Kunci
Penulis (2)
V. Barone
C. Puzzarini
Akses Cepat
- Tahun Terbit
- 2022
- Bahasa
- en
- Total Sitasi
- 18×
- Sumber Database
- Semantic Scholar
- DOI
- 10.1146/annurev-physchem-082720-103845
- Akses
- Open Access ✓