Scattering Matrix Elements for the Nonadiabatic Collision

Abstract

Scattering matrix elements are calculated for the nonadiabatic inelastic collision . This calculation utilizes the effective potential energy surfaces for this collision generated by Garvin along with a correction to the asymptotic H2 potential. Wavepackets are propagated on these surfaces using a split-operator propagator. This propagation yields correlation functions between reactant and product Moller states which are used to calculate the scattering matrix elements with the channel packet method. These scattering matrix elements represent probability amplitudes for the collision to result in changes to the electronic fine structure and to the rotational and vibrational eigenstates of the H2 molecule over a range of energies, and are presented, discussed and compared to previous work in which the hydrogen bond length was fixed at its equilibrium value. A method for approximating probability for the reaction B+H2-BH+H as a function of collisional energy is presented.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 2010
Accession Number
ADA536405

Entities

People

  • Luke A. Barger

Organizations

  • Air Force Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Amplitude
  • Angular Momentum
  • Collisions
  • Elements
  • Energy
  • First Principles Calculations
  • Ground State
  • Hydrogen Bonds
  • Potential Energy
  • Quantum Mechanics
  • Quantum Numbers
  • Quantum Properties
  • Scattering
  • Shell Scripts
  • Total Angular Momentum
  • Two Dimensional

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Molecular Photonics/Laser Physics
  • Structural Dynamics.

Technology Areas

  • Microelectronics