Time Dependent Wave Packet Study of the H-+ H2 Nonreactive Scattering
نویسندگان
چکیده
Time dependent wave packet calculations have been performed for the H + H2 nonreactive scattering, summed of elastic and inelastic probabilities, on the recent reported potential energy surface of the 3 H systems. The total probabilities for total angular momentum J up to 35 have been calculated to get the converged integral cross sections over collision energy range of 0.20 1.42 eV. Integral cross-sections and rate constants have been calculated from the wave packet transition probabilities for the initial states (υ = 0, j = 0) by means of J-shifting method and uniform J-shifting method for J > 0.
منابع مشابه
ua nt - p h / 97 06 04 8 v 1 2 0 Ju n 19 97 June 1997 WU - HEP - 1997 - 1 Time development of a wave packet and the time delay
A one-dimensional scattering problem off a δ-shaped potential is solved analytically and the time development of a wave packet is derived from the time-dependent Schrödinger equation. The exact and explicit expression of the scattered wave packet supplies us with interesting information about the “time delay” by potential scattering in the asymptotic region. It is demonstrated that a wave packe...
متن کاملTheoretical and computational study of time dependent scattering on a 2D surface
THEORETICAL AND COMPUTATIONAL STUDY OF TIME DEPENDENT SCATTERING ON A 2D SURFACE by Michael Sohn Dr. Bernard Zygelman, Examination Committee Chair Professor of Physics University of Nevada, Las Vegas The quantum mechanical treatment of the elastic scattring of atoms from a crystal surface provides valuable information, such as surface properties and gas-surface interaction potentials. However, ...
متن کاملQuantum state-to-state reaction probabilities for the H1H2O ̃H21OH reaction in six dimensions
A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H1H2O~0,0,0!→H2~v1 , j1!1OH~v2 , j2! reaction for J50 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions ~6D!. Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer ...
متن کاملHigher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations.
The efficiency of the numerical propagators for solving the time-dependent Schrödinger equation in the wave packet approach to reactive scattering is of vital importance. In this Perspective, we first briefly review the propagators used in quantum reactive scattering calculations and their applications to triatomic reactions. Then we present a detailed comparison of about thirty higher-order sp...
متن کاملCalculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.
A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single par...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- J. Quantum Information Science
دوره 1 شماره
صفحات -
تاریخ انتشار 2011