Computational, rotational and ro-vibrational experimental investigation of monodeuterated chloromethane

Charmet, Andrea Pietropolli; Stoppa, Paolo; Lorenzi, Alessandra De; Melosso, Mattia; Achilli, Andrè; Dore, Luca; Puzzarini, Cristina; Cané, Elisabetta; Tamassia, Filippo

doi:10.1016/j.jqsrt.2023.108624

Cited by 4 publications

(2 citation statements)

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“…Multilevel approaches have also been employed in the context of force fields and VPT2 calculations for a long time . In more recent work ,− these are termed hybrid force fields, i.e., high-level coupled-cluster harmonic frequencies are combined with low-level anharmonic cubic and quartic force constants. The speedup can be understood easily, as the vast amount of grid points to be calculated can be determined by calculations of lower accuracy.…”

Section: Automated Construction Of Multidimensional Potential Energy ...mentioning

confidence: 99%

From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra

Schröder,

Rauhut

2024

J. Phys. Chem. Lett.

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Advances in the development of quantum chemical methods and progress in multicore architectures in computer science made the simulation of infrared spectra of isolated molecules competitive with respect to established experimental methods. Although it is mainly the multidimensional potential energy surface that controls the accuracy of these calculations, the subsequent vibrational structure calculations need to be carefully converged in order to yield accurate results. As both aspects need to be considered in a balanced way, we focus on approaches for molecules of up to 12–15 atoms with respect to both parts, which have been automated to some extent so that they can be employed in routine applications. Alternatives to machine learning will be discussed, which appear to be attractive, as long as local regions of the potential energy surface are sufficient. The automatization of these methods is still in its infancy, and the generalization to molecules with large amplitude motions or molecular clusters is far from trivial, but many systems relevant for astrophysical studies are already in reach.

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Section: Automated Construction Of Multidimensional Potential Energy ...mentioning

confidence: 99%

From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra

Schröder,

Rauhut

2024

J. Phys. Chem. Lett.

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“…In the last two decades, owing to the software and hardware developments on the one side and new experimental techniques on the other (e.g., laser ablation of solid compounds), the SE approach has established itself as the most powerful and reliable methodology for obtaining accurate equilibrium structures of isolated systems. − ,− While an exhaustive survey of the literature on SE equilibrium structures is beyond the scope of this paper, representative examples are provided by refs − , − . For closed-shell species, a comprehensive compilation of r e (SE) geometries is offered by the so-called SE127 database, , which also collects the original references.…”

Section: Introductionmentioning

confidence: 99%

The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species

Alessandrini,

Melosso,

Bizzocchi

et al. 2024

J. Phys. Chem. A

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The so-called semiexperimental (SE) approach is a powerful technique for obtaining highly accurate equilibrium structures for isolated systems. This Featured Article describes its extension to open-shell species, thus providing the first systematic investigation on radical equilibrium geometries to be used for benchmarking purposes. The small yet significant database obtained demonstrates that there is no reduction in accuracy when moving from closed-shell species to radicals. We also provide an extension of the applicability of the SE approach to medium-/ large-sized radicals by exploiting the so-called "Lego-brick" approach, which is based on the assumption that a molecular system can be seen as formed by smaller fragments for which the SE equilibrium structure is available. In this Featured Article we show that this model can be successfully applied also to open-shell species.

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