TITLE

Comparison of experimental and computed vibrationally inelastic rate constants for Li2 A 1Σ+u–Ne collisions

AUTHOR(S)
Gao, Yunxiao; Stewart, Brian
PUB. DATE
July 1995
SOURCE
Journal of Chemical Physics;7/8/1995, Vol. 103 Issue 2, p860
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We report measurements of level-resolved rate constants for inelastic scattering in the Li2 A 1Σ+u–Ne system, with initial molecular quantum numbers vi=2 and ji=30. The measurements include rotationally and vibrationally inelastic rate constants with |Δv|≤2. Comparison is made with rate constants computed from classical trajectories on a recently reported ab initio potential energy surface. Our work constitutes the first comparison between experiment and calculation on an accurate potential for level-resolved vibrationally inelastic scattering. © 1995 American Institute of Physics.
ACCESSION #
7624142

 

Related Articles

  • Calculation of the total scattering cross section for the collision of hard spheres: The atom–diatom case. Gislason, Eric A.; Sizun, Muriel // Journal of Chemical Physics;8/15/1990, Vol. 93 Issue 4, p2469 

    A simple expression for the total scattering cross section Q for the collision of A+BC, where A, B, and C are hard spheres, is derived. It is assumed that B and C are initially touching. The result represents an average over all spatial orientations of the diatomic BC. The cross section depends...

  • Simulation of the reactive scattering of F+D[sub 2] on a model family of potential energy surfaces with various topographies: The correlation approach. Rusin, Lev Yu.; Sevryuk, Mikhail B.; Toennies, J. Peter // Journal of Chemical Physics;1/8/2004, Vol. 120 Issue 2, p800 

    The connection between the salient features of the potential energy surface (PES) and the dynamical characteristics of the elementary collision process is studied using a correlation approach based on quasiclassical trajectory simulations. The method is demonstrated for the reaction F+D[sub...

  • Ca+HF: The anatomy of a chemical insertion reaction. Jaffe, R. L.; Pattengill, M. D.; Mascarello, F. G.; Zare, R. N. // Journal of Chemical Physics;6/1/1987, Vol. 86 Issue 11, p6150 

    A comprehensive first principles theoretical investigation of the gas phase reaction Ca+HF→CaF+H is reported. The overall study involves three distinct elements: (a) generation of an accurate ab initio potential energy surface for the ground electronic state of the Ca–F–H...

  • Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping. Shenvi, Neil; Roy, Sharani; Tully, John C. // Journal of Chemical Physics;5/7/2009, Vol. 130 Issue 17, p174107 

    Recent experiments have shown convincing evidence for nonadiabatic energy transfer from adsorbate degrees of freedom to surface electrons during the interaction of molecules with metal surfaces. In this paper, we propose an independent-electron surface hopping algorithm for the simulation of...

  • Calculations of fine-structure resolved collisional rate coefficients for the NH(X3Σ-)-He system. Toboła, Robert; Dumouchel, Fabien; Kłos, Jacek; Lique, François // Journal of Chemical Physics;1/14/2011, Vol. 134 Issue 2, p024305 

    We present fine-structure-resolved collisional rate coefficients for the NH(X3Σ-)-He van der Waals complex. The calculations are based on the state-of-the-art potential energy surface [Cybulski et al., J. Chem. Phys. 122, 094307 (2005)]. Close-coupling calculations of the collisional...

  • Evidence for excited spin-orbit state reaction dynamics in F+H2: Theory and experiment. Lique, François; Alexander, Millard H.; Guoliang Li; Werner, Hans-Joachim; Nizkorodov, Sergey A.; Harper, Warren W.; Nesbitt, David J. // Journal of Chemical Physics;2/28/2008, Vol. 128 Issue 8, p084313 

    We describe fully quantum, time-independent scattering calculations of the F+H2→HF+H reaction, concentrating on the HF product rotational distributions in v′=3. The calculations involved two new sets of ab initio potential energy surfaces, based on large basis set, multireference...

  • Interpolated potential energy surface and dynamics for the reactions between N([sup 4]S) and.... Bettens, Ryan P.A.; Collins, Michael A. // Journal of Chemical Physics;12/8/1998, Vol. 109 Issue 22, p9728 

    Examines the ab initio potential energy surface for the quartet electronic state of NH[sup +][sub 3] from the collision reaction of N([sup 4]S) and H[sup +][sub 3]. Detailed exploration of the ab initio potential energy surfaces; Analysis on the reaction paths and simulation of reactions;...

  • Method for the determination of parametric potential energy surfaces by the direct inversion of inelastic scattering data. Clary, D. C. // Journal of Chemical Physics;11/1/1985, Vol. 83 Issue 9, p4470 

    A direct method is described for inverting inelastic scattering data to obtain parameters in potential energy surfaces. A scattering perturbation technique is adapted to obtain a set of equations for the parameters. These equations are solved iteratively by a repeated solution of the...

  • Reorientation cross sections in collisions of He(1S)+H2(B 1Σu+). Odutola, J. A.; Lester, W. A.; Grimes, R. M. // Journal of Chemical Physics;8/15/1993, Vol. 99 Issue 4, p2632 

    Reorientation cross sections have been computed for the He(1S)+H2(B 1Σu+) system using a potential energy surface and model previously introduced for rovibrational energy transfer. The model consists of restricting the scattering solely to the excited state potential energy surface and the...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics