Journal ArticleDOI
Infrared photodissociation spectroscopy of Si+(CO2)n and Si+(CO2)nAr complexes Evidence for unanticipated intracluster reactions
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In this article, a reflectron time-of-flight spectrometer was used for mass selection of Si+CO2n and Si+Co2nAr ion-molecule complexes.Abstract:
Si+(CO2)n and Si+(CO2)nAr ionmolecule complexes were produced by laser vaporization in a pulsed supersonic expansion. The ions were mass-selected in a reflectron time-of-flight spectrometer and st...read more
Citations
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Infrared spectroscopy of organometallic ions in the gas phase: from model to real world complexes.
Luke MacAleese,Philippe Maître +1 more
TL;DR: A review of gas phase IRMPD spectroscopic investigations aiming at probing the structure and the reactivity of transition metal complexes and a special attention will be given to the infrared spectroscopy of reactive intermediates.
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Gas-Phase Reactions of Carbon Dioxide with Atomic Transition-Metal and Main-Group Cations: Room-Temperature Kinetics and Periodicities in Reactivity †
TL;DR: The chemistry of carbon dioxide has been surveyed systematically with 46 atomic cations at room temperature using an inductively-coupled plasma/selected-ion flow tube (ICP/SIFT) tandem mass spectrometer to control the kinetics of O atom transfer.
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Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite
TL;DR: In this article, the structural and transport properties of clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon storage were investigated using DFT-based molecular dynamics simulations.
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Infrared studies of ionic clusters: the influence of Yuan T. Lee.
TL;DR: This paper will focus on the major areas of research initiated by the Yuan T. Lee group and how these studies stimulated and influenced others in what is currently a vibrant and growing field of ionic clusters.
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Frontiers in the infrared spectroscopy of gas phase metal ion complexes
TL;DR: In this paper, the authors present a review of metal-containing cluster ions to date and discuss future opportunities for infrared spectroscopy of these ion species and discuss the potential for future developments.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
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Infrared spectroscopy to probe structure and dynamics in metal ion-molecule complexes
TL;DR: In this paper, the mechanism of the photodissociation process in the infrared and how multiphoton techniques or rare gas tagging can be employed to facilitate dissociation processes in strongly bound complexes are discussed.
Journal ArticleDOI
Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
Robert Bukowski,Joanna Sadlej,Bogumił Jeziorski,Piotr Jankowski,Krzysztof Szalewicz,Stanisław A. Kucharski,Hayes L. Williams,Betsy M. Rice +7 more
TL;DR: In this paper, a four-dimensional intermolecular potential energy surface for the carbon dioxide dimer has been computed using the many-body symmetry-adapted perturbation theory (SAPT) and a large 5s3p2d1f basis set including bond functions.