Anharmonic intensities reveal vibrational coupling that band positions alone cannot determine. We derive explicit second-order infrared transition moments in curvilinear normal coordinates, including kinetic metric derivatives and transport through variational resonance polyads. The vibrational perturbation-to-second-o...
Reliable assignments of spectroscopic features for hydrogen-bonded hydroxy acids require more than optimized structures and scaled harmonic spectra, because conjugation, multiple O-H groups, and intramolecular hydrogen bonds make different parts of the force field respond differently to the electronic-structure level....
High-resolution rotational and vibrational spectroscopies now probe structural effects at a scale where the residual error of practical electronic-structure models is no longer a negligible background. For medium-sized molecules, this issue is especially evident in equilibrium structures, rotational constants, and vibr...
L. Crisci, F. Lazzari, Lina Uribe et al.· Journal of Chemical Physics· 1 citation
Core–valence (CV) correlation causes systematic milliangstrom-scale bond contractions in main-group molecules. We develop an analytic radial model for the structural all-electron–frozen-core (AE–FC) correction otherwise obtained from explicit second-order Møller–Plesset perturbation theory (MP2) calculations. Calibra...
F. Lazzari, L. Crisci, Vincenzo Barone· Journal of Chemical Theory a...· 0 citations
The combined microwave/IR analysis supports a controlled, mode-selective high-level correction of low-level or machine-learned anharmonic layers while also clarifying the limits of the strategy when a high-quality machine-learned potential is not already available.
Vincenzo Barone, J. Bowman, L. Crisci et al.· Journal of Physical Chemistr...· 0 citations
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