Journal ArticleDOI
Statistical modeling of collision-induced dissociation thresholds
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In this paper, a method for incorporating statistical theories for energy-dependent unimolecular decomposition in threshold analysis is reviewed and updated, which relies on the fact that for most ionic clusters, the transition state is a loose association of the products that can be located at the centrifugal barrier.Abstract:
Analysis of the energy dependence of the cross sections for collision-induced dissociation reactions has permitted the determination of quantitative thermodynamic information for a variety of ionic clusters. As such clusters become larger, the rate at which the decomposition occurs becomes comparable to the instrumental time available for observing the reaction. A method for incorporating statistical theories for energy-dependent unimolecular decomposition in this threshold analysis is reviewed and updated. The revision relies on the fact that for most ionic clusters, the transition state is a loose association of the products that can be located at the centrifugal barrier. This permits a straightforward estimation of the molecular parameters needed in statistical theories for the transition state. Further, we also discuss several treatments of the adiabatic rotations of the dissociating cluster. The various models developed here and previously are compared and used to analyze a series of data for Li+(ROH...read more
Citations
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Quantitative determination of noncovalent binding interactions using soft ionization mass spectrometry
TL;DR: In this paper, the results of these studies, as well as the methods employed are reviewed, and the possibility to quantitatively measure solution-phase and gas-phase non-covalent interaction strengths by mass spectrometry opens fascinating perspectives for very high sensitivity screening assays as well and for improved fundamental understanding of the nature of non covalent interactions.
Journal ArticleDOI
Noncovalent metal–ligand bond energies as studied by threshold collision‐induced dissociation
M. T. Rodgers,P. B. Armentrout +1 more
TL;DR: This work elucidate the importance of ion-dipole and ion-induced dipole interactions, chelation, different conformers and tautomers, steric interactions, solvation phenomena, and electronic effects such as hybridization and promotion in noncovalent metal ion-ligand complexes.
Journal ArticleDOI
Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sections
TL;DR: In this paper, the low energy collision-induced dissociation (CID) of Cr(CO)6+ with Xe was investigated using a recently modified ion beam tandem mass spectrometer, in the energy range from 0 to 5 eV in the center-of-mass (CM) frame.
Journal ArticleDOI
An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and ab Initio Theory
P. B. Armentrout,M. T. Rodgers +1 more
TL;DR: In this article, a threshold collision-induced dissociation of Na+−L with xenon was studied using guided ion beam mass spectrometry, and the results showed that the primary product formed corresponds to endothermic loss of the neutral ligand and the only other product observed is the result of ligand exchange processes to form NaXe+.
Journal ArticleDOI
Reactions and thermochemistry of small transition metal cluster ions
TL;DR: This review discusses the reactivities and thermodynamics of small-size-specific transition metal clusters and focuses on thermodynamic information, which has not been comprehensively discussed before.
References
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Journal ArticleDOI
Current status of transition-state theory
TL;DR: In this article, the authors present an overview of the current status of transition-state theory and its generalizations, including recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, progress in the theory and application of transitionstate theory to condensed-phase reactions, and insight into the relation of transition state theory to accurate quantum dynamics.
Book
Theory of Unimolecular and Recombination Reactions
Robert G. Gilbert,Sean C. Smith +1 more
TL;DR: In this article, elementary transition state theory Microscopic Rate Coefficients Practical Implementation of RRKM Theory Collisional Energy Transfer The Master Equation Conclusions and Conclusion.
Journal ArticleDOI
Translational energy dependence of Ar++XY→ArX++Y (XY=H2,D2,HD) from thermal to 30 eV c.m.
Kent M. Ervin,P. B. Armentrout +1 more
TL;DR: In this article, the authors measured cross sections for the reactions of Ar+ with H2, D2, and HD to form ArH+ and ArD+ using a new guided ion beam tandem mass spectrometer which affords an experimental energy range from 0.05 to 500 eV laboratory.
Journal ArticleDOI
Accurate evaluation of internal energy level sums and densities including anharmonic oscillators and hindered rotors
TL;DR: In this paper, an extension of Beyer and Swinehart's algorithm for directly computing harmonic oscillator eigenstate sums and densities is described, and it is possible to compute exact or near-exact energy level sums for degrees of freedom such as free and hindered rotors and anharmonic oscillators so long as the energy levels for each degree of freedom can be specified.
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