On the accuracy of analytical potentials: comment on ‘Accurate<i>ab initio</i>calculation of the Ar–CF<sub>4</sub>intermolecular potential energy surface’

Alexander, William N.

doi:10.1080/08927022.2014.907494

Cited by 3 publications

(1 citation statement)

References 19 publications

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“…To computationally screen potential functional groups for their interactions with UF 6 , intermolecular binding energies of UF 6 –functional group “dimers” were computed as a proxy for potential UF 6 –SAM interactions. Good results have been achieved with such minimal molecular representations to model gas–organic surface interactions in the past. − …”

Section: Introductionmentioning

confidence: 99%

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF₆ and Small Organic Functional Groups

Charbonnet

Alexander

2021

J. Phys. Chem. A

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We report the intermolecular binding energies (IBEs) between UF6 and over 50 different functionalized small organic molecules as predicted by electronic structure calculations. Optimized geometries of UF6–molecule dimers were found at the MP2/aug-cc-pwCVDZ (non-U), cc-pVDZ-PP (U) level. IBEs were calculated using MP2 and dispersion-corrected DFT theory. We characterize the various functional groups based on the inclusion of specific heteroatoms. Those functional groups containing “nitrogen only” heteroatoms result in larger IBEs than groups containing both nitrogen and oxygen or oxygen alone. Halogen-containing and regular hydrocarbon molecules show the lowest IBEs with UF6. Nonorganic phosphoryl species are also shown to display large IBEs with UF6. These interactions are characterized in part by how much the impinging functionalized molecule distorts the UF6 from its optimal octahedral geometry. Of all the investigated groups, the amine group displayed the largest IBE values (IBE ∼ >12–14 kcal/mol for methyl amine), while hydrocarbons and perfluorocarbons both showed the weakest interactions (IBE ∼ 0.5–1.5 and 0.1–0.8 kcal/mol for methane and perfluoromethane, respectively). The study examines how the strength of the IBE is contingent on a combination of conformational deformation, stabilizing nonbonding interactions, and sterics.

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Section: Introductionmentioning

confidence: 99%

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF₆ and Small Organic Functional Groups

Charbonnet

Alexander

2021

J. Phys. Chem. A

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Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with molecular dynamics simulation

Alexander

2016

J Math Chem

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Particle Beam Scattering From the Vacuum–Liquid Interface

Alexander

2018

Physical Chemistry of Gas-Liquid Interfaces

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On the accuracy of analytical potentials: comment on ‘Accurateab initiocalculation of the Ar–CF₄intermolecular potential energy surface’

Cited by 3 publications

References 19 publications

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF₆ and Small Organic Functional Groups

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF₆ and Small Organic Functional Groups

Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with molecular dynamics simulation

Particle Beam Scattering From the Vacuum–Liquid Interface

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On the accuracy of analytical potentials: comment on ‘Accurateab initiocalculation of the Ar–CF4intermolecular potential energy surface’

Cited by 3 publications

References 19 publications

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF6 and Small Organic Functional Groups

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF6 and Small Organic Functional Groups

Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with molecular dynamics simulation

Particle Beam Scattering From the Vacuum–Liquid Interface

Contact Info

Product

Resources

About

On the accuracy of analytical potentials: comment on ‘Accurateab initiocalculation of the Ar–CF₄intermolecular potential energy surface’

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF₆ and Small Organic Functional Groups

Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF₆ and Small Organic Functional Groups