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Start Over Author "Probst, Michael" Journal chemical physics letters
16 results on '"Probst, Michael"'

12. A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

Author

Probst, Michael, Injan, Natcha, Megyes, Tünde, Bako, Imre, Balint, Szabolcz, Limtrakul, Jumras, Nazmutdinov, Renat, Mitev, Pavlin D., and Hermansson, Kersti

Subjects
Physics::Atomic and Molecular Clusters, Physics::Chemical Physics, Physical and Theoretical Chemistry, Physics and Astronomy(all), Article
Abstract

Graphical abstract Highlights ► Solvation of a linear anionic gold complex by a very polar solvent. ► Development of a force field tailored to the particular system. ► Molecular dynamics simulation for atom-level analysis. ► X-ray diffraction and cluster data for consistency and interpretation., The solvation structure around the dicyanoaurate(I) anion (Au(CN)2−) in a dilute nitromethane (CH3NO2) solution is presented from X-ray diffraction measurements and molecular dynamics simulation (NVT ensemble, 460 nitromethane molecules at room temperature). The simulations are based on a new solute–solvent force-field fitted to a training set of quantum-chemically derived interaction energies. Radial distribution functions from experiment and simulation are in good agreement. The solvation structure has been further elucidated from MD data. Several shells can be identified. We obtain a solvation number of 13–17 nitromethane molecules with a strong preference to be oriented with their methyl groups towards the solute.

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16. Dissociative electron attachment to acetic acid (CH3COOH)

Author

Sailer, Wolfgang, Pelc, Andrzej, Probst, Michael, Limtrakul, Jumras, Scheier, Paul, Illenberger, Eugen, and Märk, Tilmann D.

Subjects
*ACETIC acid, *IONS, *THERMODYNAMICS, *ANIONS
Abstract

Dissociative electron attachment (DEA) to acetic acid in the energy range between about 0 and 13 eV generates as much as nine different fragment ions. The dominant products are CH3COO− and CH2O2− which appear from two closely spaced low energy resonances peaking at 0.75 and 1.5 eV. In view of our ab initio calculation we assign these states as single particle shape resonances associated with the first and second virtual MO, respectively. The electronic and geometrical structure of CH2O2− remains under question, the thermodynamics of the associated DEA reaction, however, predict an exceptionally high stability of this anion. [Copyright &y& Elsevier]

Published
2003
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