Electron Affinity of NO

Arrington, Caleb A.; Dunning, T. H.

doi:10.1021/jp075093m

Cited by 41 publications

(50 citation statements)

References 21 publications

(35 reference statements)

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“…Beryllium anion is unstable with respect to neutral beryllium , while the EA of NO is as small as 0.028 eV at CCSD(T) . Interestingly, BeNO has a quite large EA of 0.99 eV under the same level of theory.…”

Section: Benx− Seriesmentioning

confidence: 95%

“…These are 0.00, 1.17, 1.46, and 1.80 eV at the CCSD(T)/aug‐cc‐pVTZ level of theory and correcting for ZPE. The accurate theoretical prediction of EA(NO), which experimentally is 0.028 eV, has been proven as an arduous task . Larger EAs stabilize the Li + NX − asymptotes over the Li + NX ones, which in turn stabilize the mainly ionic equilibrium structures.…”

Section: Mnx (M=li Na and X=o S Se Te)mentioning

confidence: 99%

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Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Ariyarathna

Miliordos

2019

J Comput Chem

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Coupled cluster and multireference configuration approaches are employed to study the electronic and geometric structures of mono‐coordinated complexes of lithium, sodium, and beryllium with nitric oxide and its isovalent NS, NSe, and NTe species. Ground and low‐lying excited states were examined for both linear‐bonded and side‐bonded isomers. We show that the ionic M+NX− (M=Li, Na, Be and X=O, S, Se, Te) picture is a more natural representation and can account for the symmetry of the low−lying electronic states as Σ−, Δ, and Σ+, the smaller excitation energies and the larger binding energies for heavier X. An additional electron binds to the positively charged Li and Na terminal creating stable anions. The electron affinity (EA) of LiNX and NaNX species is in the 0.5–0.8 eV range. Despite the negative EA of beryllium and the very small EA of NO, the BeNO molecule has an EA of ~1.0 eV, which is increased to ~1.5 eV for the heavier BeNX species. This is attributed to the fact that the additional electron goes to the beryllium end for BeNO but to a π(MN)π*(NX) orbital of the rest species. Our accurate results contradict previous findings and serve as a guide for future experimental studies. © 2019 Wiley Periodicals, Inc.

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Section: Benx− Seriesmentioning

confidence: 95%

Section: Mnx (M=li Na and X=o S Se Te)mentioning

confidence: 99%

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Ariyarathna

Miliordos

2019

J Comput Chem

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“…To maintain the multireference calculations tractable, we need a minimal wavefunction that can qualitatively describe the 2 Π neutral and 3 Σ ‐ anion state of NO. The 2 Π state is described as a radical with the electron occupying either of the π * ‐orbitals and the 3 Σ ‐ state corresponds to a configuration with both π * ‐orbitals singly occupied . To adequately represent the anion state, it was necessary to include augmented functions to the AO basis set of choice.…”

Section: Resultsmentioning

confidence: 99%

Nonadiabatic scattering of NO off Au₃ clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions

et al. 2018

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The presence of nonadiabatic effects during the interaction of small molecules with metals has been observed experimentally for the last decades. Specially remarkable are the effects found for NO/Au, where experiments have suggested the presence of very strong vibronic coupling during the molecular scattering. However, the accurate inclusion of the nonadiabatic effects in periodic boundary conditions (PBC) theoretical methods remain an unapproachable challenge. Here, aiming to give some theoretical insight to the strong vibronic coupling, we have adopted a pragmatic point of view, taking use of an auxiliary simplified system, NO/Au3. We show the importance of nonadiabatic coupling, during the scattering of NO from a Au3 cluster, using a diabatic representation of 12 electronic states of the system, including a few charge‐transfer states. Our diabatic representation is obtained by rotating the orbital and configuration interaction (CI) vectors of a restricted active space (RAS) wavefunction. We present a strategy for extracting the best effective manifold of states relevant to the system, below some prescribed energy, directly from the RAS CI vectors. This scheme is able to disentangle a large dense manifold of adiabatic states with strong coupling and crossings. This approach is also shown to work for multireference configuration interaction (MRCI). By performing quantum propagations, we observed an increase in vibrational redistribution with increasing initial vibrational or translational energies. We suggest that these nonadiabatic effects should also be present at smaller energies in larger clusters. © 2018 Wiley Periodicals, Inc.

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“…The work functions for polycrystalline Pd and Pt are 5.22 and 5.64 eV, respectively [27]. The IE and EA of NO are 9.26 and 0.026 eV, respectively [28]. Then, the reaction barriers for forming NO þ and NO − by charge transfer on Pd are calculated to be 4.0 and 5.2 eV, respectively.…”

Section: Direct or Eley-rideal Reactions Between Energetic Nmentioning

confidence: 99%

Kinematics of Eley-Rideal Reactions at Hyperthermal Energies

Yao

Giapis

2016

Phys. Rev. Lett.

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Direct or Eley-Rideal reactions between energetic N þ and O þ projectiles and O atoms, adsorbed onto Pt and Pd surfaces, are studied experimentally at incidence energies between 20 and 200 eV. The exit energies of the diatomic molecular products NO and O 2 depend linearly on the incidence energy of the corresponding projectiles. A reaction mechanism is proposed, where the incident projectile collides with a single metal atom on the surface, linked to an adsorbed O atom. At the apsis point, a high-energy transient state is formed between the projectile, substrate, and adsorbate atoms. As the projectile begins to rebound, the transient state decomposes into a diatomic molecule, consisting of the original projectile and the adsorbed O atom, which exits the surface with memory of the incidence energy. Energy and momentum conservation during this single-bounce event (atom in, molecule out) accurately predict the exit energy of the molecular product, thus capturing the kinematics of the direct reaction. DOI: 10.1103/PhysRevLett.116.253202 Gas-surface reactions are often thought to proceed between two extremes: the Langmuir-Hinshelwood (LH) mechanism, which requires all reactants to be adsorbed onto and in thermal equilibrium with the surface, and the Eley-Rideal (ER) mechanism, where an energetic reactant (the "projectile") impinges onto a surface adsorbate and bonds with it directly [1]. The LH mechanism applies to most surface chemical reactions and is well understood [2]. The ER mechanism is still being debated: the rarity of chemical environments where hyperthermal reactive species bombard surfaces, combined with experimental difficulties in detecting energetic reaction products, has impeded progress in understanding such reactions. In fact, even the definition of an ER reaction is outright crude: the notion of a bond forming between an energetic projectile and a surface adsorbate in a head-on collision, followed up by ejection from the surface of an energetic reaction product, violates momentum conservation. This problem does not arise if the projectile collides first with the surface. Hot atom reactions represent an intermediate mechanism, where the projectile undergoes few bounces before reacting with an adsorbate [3]. Owing to multiple collisions, which lead to variable energy losses, these do not qualify as prompt ER reactions.What comprises an ER reaction? The literature consensus suggests that ER reactions should have at least the following attributes: (i) they require a gas-phase projectile with high kinetic or potential energy, impinging onto an adsorbate-covered surface; (ii) they yield a fast-moving molecular product, consisting of the projectile-adsorbate combination, which leaves the surface (no trapping); and (iii) the product translational energy must be directly correlated to the energy of the incident projectile. Secondary attributes include that (iv) the product molecule may be internally excited; and (v) the product angular flux distribution deviates from the cosine law, with subspecular pref...

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Electron Affinity of NO

Cited by 41 publications

References 21 publications

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Nonadiabatic scattering of NO off Au₃ clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions

Kinematics of Eley-Rideal Reactions at Hyperthermal Energies

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Electron Affinity of NO

Cited by 41 publications

References 21 publications

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions

Kinematics of Eley-Rideal Reactions at Hyperthermal Energies

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Nonadiabatic scattering of NO off Au₃ clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions