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Annual Review of Physical Chemistry

Volume 74, 2023

Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life

Abstract

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 spectroscopies of some representative molecular bricks of life.

Keyword(s): anharmonicity, computational spectroscopy, flexibility, molecular bricks of life, rotational spectra, vibrational spectra
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/content/journals/10.1146/annurev-physchem-082720-103845
2023-04-24
2025-04-22
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/content/journals/10.1146/annurev-physchem-082720-103845
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Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life
Annual Review of Physical Chemistry 74, 29 (2023); https://doi.org/10.1146/annurev-physchem-082720-103845
/content/journals/10.1146/annurev-physchem-082720-103845
/content/journals/10.1146/annurev-physchem-082720-103845
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