Theory and Computing of Gas Phase Chemical Reactions: From Exact Quantum to Approximates Dynamical Treatments

Abstract

A realistic simulator of complex gas phase systems needs to handle accurately processes spanning di erent scales of space and time. The paper outlines the key theoretical and computational features of modern a priori treatments of the dynamics of elementary processes in these systems with particular emphasis on reactive processes.

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Document Details

Document Type
Technical Report
Publication Date
Feb 08, 2006
Accession Number
ADA476900

Entities

People

  • A. Lagana

Organizations

  • University of Perugia

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Angular Momentum
  • Chemical Reactions
  • Chemistry
  • Computational Science
  • Computer Programming
  • Computer Programs
  • Computers
  • Density Functional Theory
  • Equations Of Motion
  • First Principles Calculations
  • Geometry
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Parallel Computing
  • Quantum Numbers
  • Simulators
  • Total Angular Momentum

Fields of Study

  • Physics

Readers

  • Combustion science or combustion engineering.
  • Distributed Systems and Data Platform Development
  • Theoretical Analysis.

Technology Areas

  • Quantum Computing
  • Space