Gerrit C. Groenenboom

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Organization: Radboud University Nijmegen , Belgium
Department: Institute for Molecules and Materials
Title: (PhD)

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Co-reporter:Sjoerd N. Vogels;Jolijn Onvlee;Simon Chefdeville;Ad van der Avoird;Sebastiaan Y. T. van de Meerakker
Science 2015 Volume 350(Issue 6262) pp:787-790
Publication Date(Web):13 Nov 2015
DOI:10.1126/science.aad2356

Watching collisions in the slow lane

Quantum mechanics aims to “micromanage” the details of collisions between atoms and molecules. However, it's hard to discern all the subtleties under high-energy conditions. Vogels et al. slowed down two intersecting beams of helium atoms and nitric oxide (NO) molecules to a relative crawl in order to characterize the collisions precisely. The data revealed short-lived resonances that matched theoretical predictions remarkably well—a striking feat on both sides, given the challenge of accurately modeling NO's unpaired electron. The study highlights chemists' increasingly sophisticated understanding of collision dynamics.

Science, this issue p. 787

Co-reporter:Lei Song, Ad van der Avoird, and Gerrit C. Groenenboom
The Journal of Physical Chemistry A 2013 Volume 117(Issue 32) pp:7571-7579
Publication Date(Web):April 18, 2013
DOI:10.1021/jp402470b
We present an ab initio potential for the H–CO(X̃2A′) complex in which the CO bond length is varied and the long-range interactions between H and CO are accurately represented. It was computed using the spin-unrestricted open-shell single and double excitation coupled cluster method with perturbative triples [RHF-UCCSD(T)]. Three doubly augmented correlation-consistent basis sets were utilized to extrapolate the correlation energy to the complete basis set limit. More than 4400 data points were calculated and used for an analytic fit of the potential: long-range terms with inverse power dependence on the H–CO distance R were fit to the data points for large R, the reproducing kernel Hilbert space (RKHS) method was applied to the data at smaller distances. Our potential was compared with previous calculations and with some data extracted from spectroscopy. Furthermore, it was used in three-dimensional discrete variable representation (DVR) calculations of the vibrational frequencies and rotational constants of HCO, which agree very well with the most recently measured data. Also the dissociation energy D0 = 0.623 eV of HCO into H + CO obtained from these calculations agrees well with experimental values. Finally, we made preliminary two-dimensional (2D) calculations of the cross sections for rotationally inelastic H–CO collisions with the CO bond length fixed and obtained good agreement with recently published 2D results.
Co-reporter:Moritz Kirste;H. Christian Schewe;Xingan Wang;Gerard Meijer;Kopin Liu;Ad van der Avoird;Liesbeth M. C. Janssen;Koos B. Gubbels;Sebastiaan Y. T. van de Meerakker
Science 2012 Volume 338(Issue 6110) pp:1060-1063
Publication Date(Web):23 Nov 2012
DOI:10.1126/science.1229549
Co-reporter:Joop J. Gilijamse;Steven Hoekstra;Sebastiaan Y. T. van de Meerakker;Gerard Meijer
Science 2006 Vol 313(5793) pp:1617-1620
Publication Date(Web):15 Sep 2006
DOI:10.1126/science.1131867

Abstract

Molecular scattering behavior has generally proven difficult to study at low collision energies. We formed a molecular beam of OH radicals with a narrow velocity distribution and a tunable absolute velocity by passing the beam through a Stark decelerator. The transition probabilities for inelastic scattering of the OH radicals with Xe atoms were measured as a function of the collision energy in the range of 50 to 400 wavenumbers, with an overall energy resolution of about 13 wavenumbers. The behavior of the cross-sections for inelastic scattering near the energetic thresholds was accurately measured, and excellent agreement was obtained with cross-sections derived from coupled-channel calculations on ab initio computed potential energy surfaces.

Diazene
HYDROCYANIC ACID, HYDROBROMIDE (1:1)
protium
Formyl radical
Hydroxyl
Mercapto-d