Kinetic energy dependence of Al++O2→AlO++O

Weber, M.; Elkind, J. L.; Armentrout, P. B.

doi:10.1063/1.450497

Cited by 156 publications

(91 citation statements)

References 35 publications

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“…This energy threshold difference can be approximately accounted for using a simple line-of-centers like form, σ (E) = σ 0 (E -E 0 ) n /E, coupled with a simple model previously described for the probability of further dissociation of the AuH + (AuD + ) products to Au + +H (D). 30 The best reproduction of the QCT results yields values of the parameter n very close to those found to reproduce the experimental results, namely, n = 1.5 -1.6. 22 Using this model, with n = 1.5 − 1.6 and the experimental E 0 value (0.3 eV lower than the ab initio one), together with the convolution procedure described above, the results reproduced the experimental points very well.…”

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confidence: 60%

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Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Dorta-Urra

Zanchet

Roncero

et al. 2011

The Journal of Chemical Physics

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A quasi-classical study of the endoergic Au+(1S) + \documentclass[12pt]{minimal}\begin{document}${\rm H}_2(X^1 \Sigma _g^+$\end{document}H2(X1Σg+) → AuH+ (2Σ+) + H(2S) reaction, and isotopic variants, is performed to compare with recent experimental results [F. Li, C. S. Hinton, M. Citir, F. Liu, and P. B. Armentrout, J. Chem. Phys. 134, 024310 (2011)].10.1063/1.3514899 For this purpose, a new global potential energy surface has been developed based on multi-reference configuration interaction ab initio calculations. The quasi-classical trajectory results show a very good agreement with the experiments, showing the same trends for the different isotopic variants of the hydrogen molecule. It is also found that the total dissociation into three fragments, Au++H+H, is the dominant reaction channel for energies above the H2 dissociation energy. This results from a well in the entrance channel of the potential energy surface, which enhances the probability of H–Au–H insertion.

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confidence: 60%

“…29 We account for this by explicitly convoluting the QCT results with the kinetic and internal energy distributions of the reactants using the data analysis program CRUNCH. 30 These convoluted cross sections are shown as red lines in Fig. 2.…”

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confidence: 99%

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Dorta-Urra

Zanchet

Roncero

et al. 2011

The Journal of Chemical Physics

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“…As noted above, the dissociation process 5 can begin at D 0 (H 2 ) ϭ 4.478 eV. To account for this new process, we incorporate another empirical representation of the kinetic energy dependence of this secondary process, as described in detail elsewhere [38]. In the analysis shown in Figure 5, the model holds the threshold for the dissociation process 5 at its thermodynamic value, adjusting only a parameter that describes the rapidity of the decline.…”

Section: Translational Motion Of the Reactants: Doppler Broadeningmentioning

confidence: 99%

Mass spectrometry—Not just a structural tool: The use of guided ion beam tandem mass spectrometry to determine thermochemistry

Armentrout

2002

J. Am. Soc. Mass Spectrom.

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Guided ion beam tandem mass spectrometry has proved to be a robust tool for the measurement of thermodynamic information. Over the past twenty years, we have elucidated a number of factors necessary to make such thermochemistry accurate. Careful attention must be paid to the reduction of the raw data, ion intensities versus laboratory ion energies, to a more useful form, reaction cross sections versus relative kinetic energy. Analysis of the kinetic energy dependence of cross sections for endothermic reactions can then reveal thermodynamic data for both bimolecular and collision-induced dissociation (CID) processes. Such analyses need to include consideration of the explicit kinetic and internal energy distributions of the reactants, the effects of multiple collisions, the identity of the collision partner in CID processes, the kinetics of the reaction being studied, and competition between parallel reactions. This work provides examples illustrating the need to consider this multitude of effects along with details of the procedures developed in our group for handling each of them. ( W hen does a mass spectrometer become an ion beam instrument? Is this defined by the instrument, by whether the operator is an analytical or physical chemist, or by the experiments done? All mass spectrometers utilize ion beams, but the unspoken definition of an ion beam instrument is an apparatus that can be used to make quantitative physical measurements. In this regard, the capabilities of the instrumentation and the intent and training of the operator are all important factors. Whereas a mass spectrometer is often used as an identification tool through the use of mass spectral patterns, by taking advantage of the ability to easily change the kinetic energy of ions, it can also be a powerful instrument for the determination of thermodynamic data.In this article, I lay down some of the founding principles behind our use of tandem mass spectrometry, and in particular, so-called guided ion beam mass spectrometry to elucidate thermochemical information. This is achieved primarily by examining the kinetic energy dependence of endothermic ion-molecule reactions and determining their energy thresholds.Although many types of instruments have been used to perform such measurements, the link between such studies and guided ion beam techniques is a strong one. Indeed, the NIST Webbook [1] states in its section on Determinations of Reaction Endothermicity that "more commonly a so-called guided-beam apparatus is utilized for such determinations." Considering that there are only about a dozen such laboratories worldwide, this is a testament to the ability of this particular kind of apparatus to provide a plethora of high quality information. However, such information requires attention to myriad details, which are outlined in this article.Two fundamental types of reactions can be used to acquire thermodynamic information: Bimolecular exchange reactions, process 1, and collision-induced dissociation (CID), process 2.Reactions 1 can be either ex...

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“…b Chambaud et al (1997). c Weber et al (1986). that these terms are less sensitive to the level of theory used (see for instance Gaw & Handy 1986).…”

Section: Benchmarks On the Ground Statementioning

confidence: 99%

“…The AlO + cation was detected by Armentrout and coworkers as a product of the reaction between Al + ( 1 S) with O 2 , NO 2 , N 2 O, and CO 2 (Clemmer et al 1992;Weber et al 1986). Petrie (2006) reported the formation of AlO + cations in the mesosphere where they form after reactions of Al + resulting from meteoritic ablation from surrounding O-containing species.…”

Section: Introductionmentioning

confidence: 99%

SPECTROSCOPIC CONSTANTS OF THE X¹Σ⁺ AND 1³Π STATES OF AlO⁺

Sghaier

Linguerri

Mogren

et al. 2016

ApJ

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Using both standard and explicitly correlated ab initio methods in conjunction with several atomic basis sets, the ground state of AlO(X 2 Σ + ) and the two lowest electronic states of AlO + ( 1 Σ + and 3 Π) are investigated. Potential energy curves for these species are mapped, which are incorporated later to solve the nuclear motion problem. Benchmark computations on AlO(X 2 Σ + ) are used to determine the reliability of the theoretical methods and basis sets used for an accurate description of aluminum oxide compounds. The electronic ground state of AlO + is X 1 Σ + , followed by the low-lying 1 3 Π state. For both cationic electronic states, a set of spectroscopic parameters are recommended that may help in the identification of this ion in laboratory and astrophysical media. An accurate estimation of the adiabatic ionization energy of AlO, AIE = 9.70 eV, is also reported.

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Kinetic energy dependence of Al++O2→AlO++O

Cited by 156 publications

References 35 publications

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Mass spectrometry—Not just a structural tool: The use of guided ion beam tandem mass spectrometry to determine thermochemistry

SPECTROSCOPIC CONSTANTS OF THE X¹Σ⁺ AND 1³Π STATES OF AlO⁺

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Kinetic energy dependence of Al++O2→AlO++O

Cited by 156 publications

References 35 publications

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Mass spectrometry—Not just a structural tool: The use of guided ion beam tandem mass spectrometry to determine thermochemistry

SPECTROSCOPIC CONSTANTS OF THE X1Σ+ AND 13Π STATES OF AlO+

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SPECTROSCOPIC CONSTANTS OF THE X¹Σ⁺ AND 1³Π STATES OF AlO⁺