Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory

Strom, Aaron I.; Muddasser, Ibrahim; Rauhut, Guntram; Anderson, David T.

doi:10.1016/j.jms.2024.111887

Cited by 1 publication

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“…While Ne matrix shifts have been reported between 1 and 3 cm –1 , those in the Ar matrix are slightly larger, i.e., 4–5 cm –1 . Those observed from para-H 2 matrixes are usually in between these values . Usually, matrix shifts are largest for strongly resonating states.…”

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

confidence: 94%

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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: 94%

“… 26 Those observed from para-H 2 matrixes are usually in between these values. 27 Usually, matrix shifts are largest for strongly resonating states. With that, VCI(4D) calculations can compete directly with these experiments.…”

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.

Self Cite

View full text Add to dashboard Cite

show abstract

Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory

Cited by 1 publication

References 59 publications

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

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

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