Potential Energy Surfaces for Water Interacting with Heteronuclear Diatomic Molecules: H2O–HF as a Case Study

Caglioti, Concetta; Palazzetti, Federico

doi:10.1016/j.cplett.2021.138692

Cited by 4 publications

(3 citation statements)

References 31 publications

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“…For the systems with the highest degree of symmetry, for example, H 2 O H 2 , where both molecules are symmetric with respect to the exchange of the hydrogen atoms, only the spherical harmonics with even L 1 and L 2 are included in the expansion. For H 2 O HCl, where HCl has a lower degree of freedom with respect to H 2 , the set of spherical harmonics is formed by only even values for L 1 and both even and odd values for L 2 (see also H 2 O HF [25] ). The interaction potential for this system is given by…”

Section: Interaction Potential For the H 2 O Hcl Systemmentioning

confidence: 99%

“…[20] Hyperspherical harmonics expansion was also applied to rare gas atoms interacting with hydrogen peroxide [21,22] and hydrogen persulfide, [23,24] where the torsion motion is not hindered. Recently, this approach was applied to H 2 O HF, [25] which belongs to the same symmetry class of H 2 O HCl.…”

Section: Introductionmentioning

confidence: 99%

“…For the systems with the highest degree of symmetry, for example, H 2 OH 2 , where both molecules are symmetric with respect to the exchange of the hydrogen atoms, only the spherical harmonics with even L 1 and L 2 are included in the expansion. For H 2 OHCl, where HCl has a lower degree of freedom with respect to H 2 , the set of spherical harmonics is formed by only even values for L 1 and both even and odd values for L 2 (see also H 2 OHF [ 25 ] ). The interaction potential for this system is given by

\begin{matrix} trueleft \\ V_{H_{2} O - HCl} (r; α, θ_{1}, θ_{2} ϕ) \\ = \sum_{i} {scriptw}_{i} (α) true[{scriptv}_{000} (r) \\ + \sqrt{3} {scriptv}_{011} (r) \cos θ_{2} \\ + \frac{\sqrt{5}}{4} {scriptv}_{022} (r) (1 + 3 \cos (2 θ_{2})) \\ + \frac{\sqrt{5}}{4} {scriptv}_{202} (r) (1 + 3 \cos (2 θ_{1})) \\ - \frac{1}{2} \sqrt{\frac{3}{2}} {scriptv}_{211} (r) true[(1 + 3 \cos (2 θ_{1}) \cos θ_{2}) \\ + 3 \cos ϕ \sin (2 θ_{1}) \sin θ_{2} true] \\ + \frac{3}{2} {scriptv}_{213} (R) true[\frac{1}{2} (1 + 3 \cos (2 θ_{1})) \cos θ_{2} \\ - \cos ϕ \sin (2 θ_{1}) \sin θ_{2} true] \\ + \frac{\sqrt{5}}{4} {scriptv}_{220} (R) true[\frac{1}{4} (1 + 3 \cos (2 θ_{1})) (1 + 3 \cos (2 θ_{2})) \\ + 3 \cos ϕ \sin (2 θ_{1}) \sin \end{matrix}

…”

Section: Introductionmentioning

confidence: 99%

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A minimal model of potential energy surface for H₂OHCl

Caglioti

Palazzetti

2023

J Chinese Chemical Soc

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In this paper, we present a model of potential energy surface for the H2OHCl system, consisting in the exact transformation of quantum chemical input data related to a minimal number of significant configurations. Both molecules are assumed as rigid. The interaction potential is given by an expansion in real spherical harmonics depending on the distance between the two centers of mass of the molecules and on four angles that define their mutual orientation. The main target of this work is the construction of a model of potential energy surface that requires a limited number of single energy points, which is suitable for applications to classical and quantum molecular dynamics simulations, permitting interpolation and further implementation of different sets of input data.

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Section: Interaction Potential For the H 2 O Hcl Systemmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

\begin{matrix} trueleft \\ V_{H_{2} O - HCl} (r; α, θ_{1}, θ_{2} ϕ) \\ = \sum_{i} {scriptw}_{i} (α) true[{scriptv}_{000} (r) \\ + \sqrt{3} {scriptv}_{011} (r) \cos θ_{2} \\ + \frac{\sqrt{5}}{4} {scriptv}_{022} (r) (1 + 3 \cos (2 θ_{2})) \\ + \frac{\sqrt{5}}{4} {scriptv}_{202} (r) (1 + 3 \cos (2 θ_{1})) \\ - \frac{1}{2} \sqrt{\frac{3}{2}} {scriptv}_{211} (r) true[(1 + 3 \cos (2 θ_{1}) \cos θ_{2}) \\ + 3 \cos ϕ \sin (2 θ_{1}) \sin θ_{2} true] \\ + \frac{3}{2} {scriptv}_{213} (R) true[\frac{1}{2} (1 + 3 \cos (2 θ_{1})) \cos θ_{2} \\ - \cos ϕ \sin (2 θ_{1}) \sin θ_{2} true] \\ + \frac{\sqrt{5}}{4} {scriptv}_{220} (R) true[\frac{1}{4} (1 + 3 \cos (2 θ_{1})) (1 + 3 \cos (2 θ_{2})) \\ + 3 \cos ϕ \sin (2 θ_{1}) \sin \end{matrix}

…”

Section: Introductionmentioning

confidence: 99%

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A minimal model of potential energy surface for H₂OHCl

Caglioti

Palazzetti

2023

J Chinese Chemical Soc

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A Minimal Model of Potential Energy Surface for the CO2 – CO System

Caglioti

Faginas-Lago

Lombardi

et al. 2021

Computational Science and Its Applications – ICCSA 2021

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Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

Enudi

Louis

Edim

et al. 2021

Heliyon

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The inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), and quinoxaline (QNOX) complexes with H 2 O were studied using the density functional theory (DFT) approach. The adsorption and H-bond binding energies, and the energy decomposition mechanism was considered to determine the relative stabilization status of the studied clusters. Scanning tunneling microscopy (STM), natural bonding orbitals (NBO) and charge decomposition were studied to expose the electronic distribution and interaction between fragments. The feasibility of formations of the various complexes were also studied by considering their thermodynamic properties. Results from adsorption studies confirmed the actual adsorption of H 2 O molecules on the various binding sites studied, with QNOX clusters exhibiting the best adsorptions. Charge decomposition analysis (CDA) revealed significant charge transfer from substrate to H 2 O fragment in most complexes, except in QNOL, CNOL and QNAZ clusters with H 2 O at binding position 4, where much charges are back-donated to substrate. The O-H inter-fragment bonds was discovered to be stronger than counterpart N-H bonds in the complexes, whilst polarity indices confirmed N-H as more polar covalent than O-H bonds. Thermodynamic considerations revealed that the formation process of all studied complexes are endothermic (þve ΔH f ) and non-spontaneous (þve ΔG f ).

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Potential Energy Surfaces for Water Interacting with Heteronuclear Diatomic Molecules: H2O–HF as a Case Study

Cited by 4 publications

References 31 publications

A minimal model of potential energy surface for H₂OHCl

A minimal model of potential energy surface for H₂OHCl

A Minimal Model of Potential Energy Surface for the CO2 – CO System

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

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Potential Energy Surfaces for Water Interacting with Heteronuclear Diatomic Molecules: H2O–HF as a Case Study

Cited by 4 publications

References 31 publications

A minimal model of potential energy surface for H2OHCl

A minimal model of potential energy surface for H2OHCl

A Minimal Model of Potential Energy Surface for the CO2 – CO System

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

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A minimal model of potential energy surface for H₂OHCl

A minimal model of potential energy surface for H₂OHCl