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Annual Review of Physical Chemistry

Volume 72, 2021

Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials

Abstract

The Born–Oppenheimer potential energy surface (PES) has come a long way since its introduction in the 1920s, both conceptually and in predictive power for practical applications. Nevertheless, nearly 100 years later—despite astonishing advances in computational power—the state-of-the-art first-principles prediction of observables related to spectroscopy and scattering dynamics is surprisingly limited. For example, the water dimer, (HO), with only six nuclei and 20 electrons, still presents a formidable challenge for full-dimensional variational calculations of bound states and is considered out of reach for rigorous scattering calculations. The extremely poor scaling of the most rigorous quantum methods is fundamental; however, recent progress in development of approximate methodologies has opened the door to fairly routine high-quality predictions, unthinkable 20 years ago. In this review, in relation to the workflow of spectroscopy and/or scattering studies, we summarize progress and challenges in the component areas of electronic structure calculations, PES fitting, and quantum dynamical calculations.

Keyword(s): electronic structure theory, potential energy surface, quantum dynamics, rovibrational spectroscopy, scattering
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2021-04-20
2024-05-09
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/content/journals/10.1146/annurev-physchem-090519-051837
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Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials
Annual Review of Physical Chemistry 72, 399 (2021); https://doi.org/10.1146/annurev-physchem-090519-051837
/content/journals/10.1146/annurev-physchem-090519-051837
/content/journals/10.1146/annurev-physchem-090519-051837
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