| Statistical modeling of sequential collision-induced dissociation thresholds. | |
| | |
MedLine Citation:
|
PMID: 17600415 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
|
Thermochemistry determined from careful analysis of the energy dependence of cross sections for collision-induced dissociation (CID) reactions has primarily come from the primary dissociation channel. Higher order dissociations generally have thresholds measured to be higher than the thermodynamic limit because of the unknown internal and kinetic energy distributions of the primary products. A model that utilizes statistical theories for energy-dependent unimolecular decomposition to estimate these energy distributions is proposed in this paper. This permits a straightforward modeling of the cross sections for both primary and secondary dissociation channels. The model developed here is used to analyze data for K+(NH3)x, x=2-5, complexes, chosen because the thermochemistry previously determined by threshold CID studies agrees well with values from theory and equilibrium high pressure mass spectrometry. The model is found to reproduce the cross sections with high fidelity and the threshold values for secondary processes are found to be in excellent agreement with literature values. Furthermore, relative thresholds for higher order dissociation processes appear to provide accurate thermodynamic information as well. |
| | |
Authors:
|
P B Armentrout |
Related Documents
:
|
19368435 - Ab initio thermochemistry using optimal-balance models with isodesmic corrections: the ... 17311145 - Prospects of transition interface sampling simulations for the theoretical study of zeo... 21074595 - Poorly soluble particulates: searching for a unifying denominator of nanoparticles and ... 17388465 - Modelling viscosity temperature dependence of supercooled sucrose solutions--the random... 17545825 - Concordance between routine interictal magnetoencephalography and simultaneous scalp el... 22140495 - Do rapoport's rule, mid-domain effect or environmental factors predict latitudinal rang... |
Publication Detail:
|
Type: Journal Article |
Journal Detail:
|
Title: The Journal of chemical physics Volume: 126 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2007 Jun |
Date Detail:
|
Created Date: 2007-06-29 Completed Date: 2007-08-21 Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
|
Languages: eng Pagination: 234302 Citation Subset: - |
Affiliation:
|
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA. armentrout@chem.utah.edu |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuu...
Next Document: Binding in transition metal complexes: Reduced multireference coupled-cluster study of the MCH2+ (M=...