The laser excited, jet-cooled Ã2A′′ 2 − X̃2E′′ 1 electronic spectrum of the cyclopentadienyl radical yields detailed information about the vibronic structure of both its à and X̃ states. A straight-forward assignment of the à vibronic structure is presented. The X̃ state vibronic structure reveals a comprehensive picture of the Jahn-Teller distortion of its potential energy surface. The molecular ...

Ro-vibrational calculations on a recent ab initio potential energy surface for H: (W. Meyer et al., J. Chem. Phys. 84, 891 (1986)) are presented for the isotopomers H,_.D: (n = 0, 1, 2, 3). These calculations employ refinements recently developed for nuclear motion calculations and are thus of very high accuracy. The rotational levels with .I G 4 are fitted to standard vibrationrotation Hamilto...

long range Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird, Piotr S. Żuchowski, and Rafał Podeszwa Theoretical Chemistry, Institute for Molecules and Materials (IMM), Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands Department of Chemistry, Durham University, South Road, DH1 3LE, United Kingdom Institute of Chemistry, University of Silesia, Szk...

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed. Typeset usin...

c © 2007 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher ment...

Quasiclassical trajectory studies have been performed for the reaction between an H ~or D! atom incident from the gas phase and a H ~or D! atom adsorbed onto a Cu~111! surface. Results from a density functional calculation of the interaction between H and a Cu~111! surface are used to construct a detailed potential energy surface which contains all six nuclear degrees of freedom. Impacts of the...

Depending on the initial energies, a proton transfer may proceed either via a saddle-point in a potential energy surface or by crossing from the reactants' to the products' valley before the saddle-point is reached. In the second path the analogy to weak-overlap electron transfers is pointed out. The present study is intended to unify previously divergent viewpoints, by showing how they are spe...