Journal ArticleDOI
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
TLDR
In this article, the available data on gas phase basicities and proton affinities of approximately 1700 molecular, radical and atomic neutral species are evaluated and compiled, and tables of the data are sorted according to empirical formula and evaluated gas basicity.Abstract:
The available data on gas-phase basicities and proton affinities of approximately 1700 molecular, radical and atomic neutral species are evaluated and compiled. Tables of the data are sorted (1) according to empirical formula and (2) according to evaluated gas basicity. This publication constitutes an update of a similar evaluation published in 1984.read more
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Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
TL;DR: In this article, a series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety.
Journal ArticleDOI
Measurements of volatile organic compounds in the earth's atmosphere using proton-transfer-reaction mass spectrometry.
TL;DR: The theory of operation is described and the response of the instrument to be described for different operating conditions is described, including the results obtained in fresh and aged forest-fire and urban plumes.
Journal ArticleDOI
Nucleation and Growth of Nanoparticles in the Atmosphere
TL;DR: Nucleation and Growth of Nanoparticles in the Atmosphere Renyi Zhang,* Alexei Khalizov, Lin Wang, Min Hu, and Wen Xu.
Journal ArticleDOI
Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton.
TL;DR: Using the same set of ions that was recently used to develop the SM6 continuum solvation model, SM6 retains its previously determined high accuracy; indeed, in most cases the mean unsigned error improves when it is tested against the more accurate reference data.
Journal ArticleDOI
Selected ion flow tube mass spectrometry (SIFT-MS) for on-line trace gas analysis
David Smith,Patrik Španěl +1 more
TL;DR: SIFT-MS studies include breath and urinary headspace studies of metabolites, ethanol metabolism, elevated acetone during ovulation, and exogenous compounds; and urinary infection and the presence of tumors, the influence of dialysis on breath ammonia, acetone, and isoprene, and acetaldehyde released by cancer cells in vitro.
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ReportDOI
A Compendium of Gas Phase Basicity and Proton Affinity Measurements
K N Hartman,S Lias,P J Ausloos,H M Rosenstock,S S Schroyer,C Schmidt,D Martinsen,G W A Milne +7 more
TL;DR: In this paper, the authors present numerical values of experimental measurements, calculations and estimations of gas phase basicities and proton affinities, where appropriate they are recalculated to common values for the proton affinity of ammonia and the heat of formation of the Proton.