TITLE

A multidimensional semiclassical method for treating tunneling in molecular collisions

AUTHOR(S)
Guo, Yin; Thompson, Donald L.
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/1/1996, Vol. 105 Issue 17, p7480
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A semiclassical method for treating tunneling in molecular collisions is presented. The procedure incorporates tunneling into standard classical trajectory simulations. The tunneling rate is computed by calculating the JWKB tunneling probabilities along predefined tunneling paths at the classical turning points which are determined by classical trajectory calculations. The method is illustrated for the collinear H+H2 atom-exchange reaction on the Porter–Karplus surface. The calculated reaction probabilities are in good agreement with the quantum-mechanical values, and are in fact as good as the results obtained from more sophisticated semiclassical treatments such as the S-matrix theory and the instanton model. The method can readily be extended to higher dimensions. © 1996 American Institute of Physics.
ACCESSION #
7619968

 

Related Articles

  • Quantum theory of the full pressure dependence of collision induced intersystem crossing. Harrowell, Peter R.; Freed, Karl F. // Journal of Chemical Physics;12/15/1985, Vol. 83 Issue 12, p6288 

    The quantum theory of the pressure dependence of collision induced intersystem crossing is developed in the impact limit where collision times are short compared to time scales for molecular decay. A basic model is introduced which contains singlet–triplet intramolecular couplings and...

  • Collisional relaxation among rotation–inversion levels in the highly excited vibrational state of NH3. Matsuo, Yukari; Nakagawa, Ken’ichi; Kuga, Takahiro; Shimizu, Tadao // Journal of Chemical Physics;2/15/1987, Vol. 86 Issue 4, p1878 

    Pressure broadening parameters of the visible overtone transitions to the v=5 state in the N–H stretching mode of 14NH3 are measured. It is found that the parameters show good similarity to those of the microwave region both in the rotational quantum number dependence and in the absolute...

  • Quantum mechanical and semiclassical studies of N+N[sub 2] collisions and their application to.... Balakrishnan, N.; Kharchenko, V. // Journal of Chemical Physics;1/15/1998, Vol. 108 Issue 3, p943 

    Focuses on the application of quantum mechanical and semiclassical calculations of N+N[sub 2] collisions. Details on the quantum mechanical treatments of atom-diatom scattering; Determination of the inelastic cross sections involving ro-vibrational transitions of the molecules; Purpose of the...

  • Reaction probabilities and reaction cross sections for three-dimensional He+H[sub 2][sup +](v) collisions: A time-dependent quantum mechanical study. Maiti, Biswajit; Kalyanaraman, C.; Panda, Aditya Narayan; Sathyamurthy, N. // Journal of Chemical Physics;12/1/2002, Vol. 117 Issue 21, p9719 

    Vibrational (v) state-selected reaction probabilities (P[sup J, sub vj]) have been calculated for the reaction He+H[sup +, sub 2](v=0,1,2,3)→HeH[sup +] +H, for H[sup +, sub 2] in its ground rotational state (j=0) for a range of total angular momentum (J) values, for total energy (E) in...

  • The role of phase-breaking processes in indirect-band tunneling barrier structures. Morrisey, Richard A.; Khondker, A. N. // Journal of Applied Physics;8/15/1993, Vol. 74 Issue 4, p2557 

    Presents a study which described the observed resonant tunneling effect in single barrier III-V structures based on inelastic or phase-breaking scattering. Investigation of the role of inelastic collisions in a GaAs/AlAs/GaAs structures; Results and discussion; Conclusions.

  • Soft Modes, Resonances, and Quantum Transport. Ivanov, Yu. B.; Knoll, J.; van Hees, H.; Voskresensky, D. N. // Physics of Atomic Nuclei;Apr2001, Vol. 64 Issue 4, p652 

    Effects of the propagation of particles that have a finite lifetime and an according width in their mass spectrum are discussed in the context of transport description. First, the importance of coherence effects (Landau-Pomeranchuk-Migdal effect) on the production and absorption of field quanta...

  • Non-Markoffian theory of quantum beats in molecular fluorescence. Fujimura, Y.; Akiyama, T.; Nakajima, T.; Kono, H.; Lin, S. H. // Journal of Chemical Physics;2/15/1986, Vol. 84 Issue 4, p2112 

    We develop a theory of quantum beats in molecular fluorescence taking into account collision effects (such as pure dephasing due to elastic collision) without invoking the Markoff approximation. Model calculations of the time dependent fluorescence from molecules with two excited levels are...

  • Isotope-dependent rate constants for CS-2 formation in Cs (ns,nd)+CS2 collisions. Carman, H. S.; Klots, C. E.; Compton, R. N. // Journal of Chemical Physics;5/1/1990, Vol. 92 Issue 9, p5751 

    Negative ion formation during collisions between Cs (ns,nd) Rydberg atoms and CS2 molecules has been studied for intermediate values of the effective principal quantum number (n*=10–26). Rate constants for CS-2 formation are found to be different for the two isotopes C32S34S and C32S32S...

  • A classical path theory of collisional redistribution in CaHe spin-changing energy transfer collisions. Ananthamurthy, S.; Sando, K. M.; Kleiber, P. D. // Journal of Chemical Physics;12/15/1994, Vol. 101 Issue 12, p10485 

    We have applied a semiclassical (classical path quantum close-coupling) nonadiabatic theory of collisional redistribution to model Ca–He spin-changing energy transfer collisions. The theory predicts the total far wing absorption and final state resolved action spectra. The semiclassical...

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