Iterative Coupling of Partitioned Clusters in the Scattered-Wave Molecular-Orbital Method.

Abstract

The iterative coupling technique is described and applied to the partitioned self-consistent-field X-alpha scattered-wave method. This technique allows the electronic coupling of a central cluster of atoms to its environment to be calculated iteratively, permitting scattered-wave molecular-orbital calculations to be performed on larger clusters than was previously possible. A test calculation on methanol is reported. (Author)

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Document Details

Document Type
Technical Report
Publication Date
May 15, 1984
Accession Number
ADA141522

Entities

People

  • F. A. Leon
  • Keith H. Johnson

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alcohols
  • Couplings
  • Electronic Materials
  • Elements
  • Energy Levels
  • Engineering
  • Environment
  • Hydrogen
  • Iterations
  • Linear Systems
  • Massachusetts
  • Materials
  • Materials Science
  • Methanols
  • Molecules
  • Standards
  • Transition Metals

Fields of Study

  • Physics

Readers

  • Applied Combinatorial Optimization and Logic Circuit Design.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space