Quantum scattering calculations on H2O+H→H2+OH and isotopes: Rotational distributions and cross sections

Nyman, Gunnar; Clary, David C.
November 1993
Journal of Chemical Physics;11/15/1993, Vol. 99 Issue 10, p7774
Academic Journal
Quantum scattering calculations on the reactions of H atoms with H2O, D2O, and HOD have been performed at energies up to 2.7 eV. The rotating bond approximation is used. For H+H2O, this method explicitly treats the OH product rotation and H2 product vibration as well as the bending motion and a local stretch of the reactant H2O. Calculated rotational distributions of the OH and OD products are compared with several measured distributions and good agreement is found. Calculated absolute cross sections compare quite well with measured results. Also, computed differential cross sections for the OH+D2→D+HOD reaction are found to be in excellent agreement with measured ones.


Related Articles

  • Gas–surface scattering cross section by the complex coordinate method. Engdahl, Erik; Maniv, Tsofar; Moiseyev, Nimrod // Journal of Chemical Physics;5/1/1991, Vol. 94 Issue 9, p6330 

    The elastic scattering cross section of atomic beams from periodically rough solid surfaces is computed by means of a quantum-mechanical approach, based on the complex coordinate method. The effect of a threshold singularity in the specular scattering of helium beam from Cu(110) is found to...

  • The approximate quantum mechanical calculation of reactive scattering cross sections: The fixed angle reactor model (FARM). Jansen op de Haar, B. M. D. D.; Balint-Kurti, G. G. // Journal of Chemical Physics;9/1/1986, Vol. 85 Issue 5, p2614 

    An approximate three-dimensional quantum mechanical method for the calculation of atom–diatom reactive scattering cross sections is described and tested by application to the H+H2→H2+H problem. The method, known as the fixed angle reactor model (FARM), combines reactive quantum...

  • Description of (e, 2e) and (e, 3e) processes with the J-matrix method. Knyr, V. A.; Nasyrov, V. V.; Popov, Yu. V. // AIP Conference Proceedings;2003, Vol. 697 Issue 1, p76 

    The J-matrix theory is used to describe the (e, 2e) and (e, 3e) processes on He atom using the the pseudostate method. We compare our results for cross sections of these processes with the results of the convergent close-coupling (CCC) calculation, and indicate that the insignificant distinction...

  • Cross Sections for Surface Plasmon Polariton Scattering from a Nanoparticle in the Dipole Approximation. Evlyukhin, A. B. // Technical Physics Letters;Oct2005, Vol. 31 Issue 10, p817 

    The differential and total cross sections for the scattering of surface electromagnetic waves in the optical frequency range (surface plasmon polaritons, SPPs) from a small particle into waves in the near-field zone (SPPs) and into waves propagating from the surface to the far-field zone have...

  • Quantum kinetic equations incorporating the Fano collision operator: The generalized Hess method of describing line shapes. Monchick, Louis // Journal of Chemical Physics;10/1/1994, Vol. 101 Issue 7, p5566 

    A Laplace-transformed quantum kinetic equation, quadratic in the singlet density matrix, is derived for gas mixtures in which, embedded as the collision term, the Fano relaxation tetradic allows for off-energy-shell scattering, i.e., incomplete collisions. A sufficient condition for the...

  • Convoluted ν-Signals on 114 Cd Isotope from Astrophysical and Laboratory Neutrino Sources. Tsakstara, Vaitsa // Advances in High Energy Physics;5/12/2015, Vol. 2015, p1 

    At first, we evaluate scattering cross sections of low, and intermediate-energy neutrinos scattered off the 114 Cd isotope, the most abundant Cd isotope present also in the COBRA detector (CdTe and CdZnTe materials) which aims to search for double beta decay events and neutrino observations at...

  • State-to-state reaction dynamics of 18O+32O2 studied by a time-dependent quantum wavepacket method. Wenbo Xie; Lan Liu; Zhigang Sun; Hua Guo; Dawes, Richard // Journal of Chemical Physics;2015, Vol. 142 Issue 6, p1 

    The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were...

  • Scattering in the Seiberg-Witten NCG: Bopp shift approach. Baouche, N.; Mebarki, N. // AIP Conference Proceedings;6/27/2012, Vol. 1444 Issue 1, p479 

    The Bopp shift NCG approach is applied for the partial wave expansion to the scattering amplitude and a general result is obtained.

  • Spin-flip probability for the [sup 26]Mg([sup 3]He,t)[sup 26]Al[sup *] (1[sup +];1.058 MeV) reaction at 177 MeV. Sakoda, S.; Sakai, H.; Tamii, A.; Ohnishi, T.; Yako, K.; Hatano, M.; Maeda, Y.; Uesaka, T.; Greenfield, M. B.; Harakeh, M. N.; van den Berg, A. M.; Hannen, V. M.; Kru¨semann, B.; Zegers, R. G. T.; de Huu, M. A.; Frekers, D.; Rakers, S.; Wo¨rtche, H. J.; Ellingh, F.; Hagemann, M. // AIP Conference Proceedings;2001, Vol. 570 Issue 1, p609 

    Spin-flip probabilities and the differential cross sections for the [sup 26]Mg(³He,t)[sup 26]Al[sup *](l[sup +];1.058 MeV) reaction have been measured at E[sub 3[sub He]]=177 MeV. This is the first spin-flip probability data for the (³He,t) reaction in the energy region above 20 MeV/A. The...


Read the Article


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

Try another library?
Sign out of this library

Other Topics