Ion energetics measurements :

Rosenstock, H. M.; Sims, D. A.; Schroyer, S S; Webb, W.

doi:10.6028/nbs.nsrds.66p1

Cited by 5 publications

(3 citation statements)

References 12 publications

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“…The energies presented for the bisligand complexes correspond to the average for the homo-and heterochiral complexes, as negligible difference were found between the two. As expected from the comparison of the ionization potentials of Cu + (20.29 eV) and Cu (7.7 eV) 43 also well above those measured or calculated for the ligands, translated into exothermicities that range between 150 and 450 kJ/mol. An endothermic energetic balance for the same reaction is however observed for the metal complexes with the metal with the lowest ionization energy Li + (5.4 eV).…”

Section: Deprotonation Energiesmentioning

confidence: 62%

Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?

Chen¹,

Mó²,

Yáñez³

et al. 2014

Croat. Chem. Acta

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Abstract. We present a density functional theory and ab initio (MP2) study of stereoisomer discrimination between the homochiral and heterochiral dimers of the form M(XYYX')2, where M is a cationic metal (Li + , Ca 2+ , Zn 2+, Cu + , Cu 2+ ) complexing chalcogen-chalcogen bridges (H2O2, H2S2, H2Se2, and their corresponding methyl and dimethyl derivatives). The heterochiral complexes examined were in general found to be more stable than the homochiral complexes, with the exception of several selenium-containing complexes. The large majority of the relative energy differences amounted to 1 kJ/mol or less, with the largest energy gap being 3.42 kJ/mol in the case of Ca 2+ (HSeSe(CH3))2 at B3LYP/aug-cc-pVTZ. Racemization mechanisms of these complexes and the description of their bonding using the Atoms in Molecules theory of Bader are also presented.

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Section: Deprotonation Energiesmentioning

confidence: 62%

Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?

Chen¹,

Mó²,

Yáñez³

et al. 2014

Croat. Chem. Acta

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“…It is possible to insert between the pump and the chamber a cold trap cooled using liquid nitrogen to condense any low abundant photochemical product, that can then be analyzed ex-situ (Gautier et al 2011). Owing to the helium curtain, the photon spectrum is limited by the ionization energy of helium 24.58 eV (Rosenstock et al 2011). Other curtain gases may be used instead of helium, such as neon or krypton, to narrow the photon energy window.…”

Section: The Apsis Set Upmentioning

confidence: 99%

Photochemistry simulation of planetary atmosphere using synchrotron radiation at soleil. Application to Titan’s atmosphere

Gautier

Peng

Giuliani

et al. 2012

EAS Publications Series

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Abstract. We report here on the coupling of a gas reactor with a VUV beamline at the SOLEIL synchrotron radiation facility. The reactor may be irradiated window-less with gas pressure up to the atmosphere. The photochemistry is monitored by a mass spectrometer gas analyzer. This set up, termed APSIS for Atmospheric Photochemistry SImulated by Synchrotron, has been used to simulate the atmosphere of Titan and to study the formation of the photochemical smog and the formation of tholins.

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“…Data for either electronic state partial photoionization cross-sections or for different Rydberg ionization channels do not appear to be available, but measurements of cross-sections for the absolute photoionization of methyl radical have been reported in the literature at photon energies between 10 and 11 eV. Taking into account that the location of the second electronic state of the methyl cation is at 15.64 eV, 38 it can be assumed that, at the range energy where experimental data are available, the cation is derived primarily from the 1a 2 ionization, and hence our calculations can be compared with experimental data. Taatjes et al…”

Section: B Photoionization Cross Sections and Asymmetry Parametersmentioning

confidence: 99%

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals

Velasco

Lavín

Dolgounitcheva

et al. 2014

The Journal of Chemical Physics

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Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH 3 + and SiH 3 + . Photoionization cross sections and angular distribution of photoelectrons for the outermost orbitals of both CH 3 and SiH 3 radicals have been obtained with the Molecular Quantum Defect Orbital method. The individual ionization cross sections corresponding to the Rydberg channels to which the excitation of the ground state's outermost electron gives rise are reported. Despite the relevance of methyl radical in atmospheric chemistry and combustion processes, only data for the photon energy range of 10-11 eV seem to be available. Good agreement has been found with experiment for photoionization cross section of this radical. To our knowledge, predictions of the above mentioned photoionization parameters on silyl radical are made here for the first time, and we are not aware of any reported experimental measurements. An analysis of our results reveals the presence of a Cooper minimum in the photoionization of the silyl radical. The adequacy of the two theoretical procedures employed in the present work is discussed.

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Ion energetics measurements :

Cited by 5 publications

References 12 publications

Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?

Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?

Photochemistry simulation of planetary atmosphere using synchrotron radiation at soleil. Application to Titan’s atmosphere

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals

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