Accession Number : ADA130040

Title :   Molecular Interactions with Many-Body Methods.

Descriptive Note : Annual technical rept.,


Personal Author(s) : Bartlett,Rodney J

PDF Url : ADA130040

Report Date : 30 Dec 1982

Pagination or Media Count : 46

Abstract : Modern military technology has become highly dependent on a detailed knowledge of atom-molecule and molecule-molecule interactions. This type of information is required in diverse defense applications including chemical laser development, in the detection and modeling of plumes, and in the decomposition of energetic materials. The description of forces governing molecular reactions is provided by potential energy surfaces. These surfaces are the crucial first step in dynamics calculations that provide required information about state-to-state cross-sections and rate constants. Since potential energy surfaces are not generally available from experiment, the most reliable approach to their determination lies in the development and application of predictive ab initio quantum mechanical methods. The following annual report describes our research on the development of many-body perturbation theory (MBPT) and related infinite-order coupled-cluster (CC) methods for potential energy surfaces.

Descriptors :   *Chemical lasers, *Quantum theory, *N body problem, *Molecule molecule interactions, Reaction kinetics, Detection, Plumes, Perturbation theory, Clustering, Coupling(Interaction), Atomic structure, Decomposition, Models, Defense systems, Military applications, Molecular energy levels, Mechanics, Rates, Constants, Energetic properties

Subject Categories : Lasers and Masers
      Nuclear Physics & Elementary Particle Physics
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE