Accession Number : ADA141522

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

Descriptive Note : Interim rept.,

Corporate Author : MASSACHUSETTS INST OF TECH CAMBRIDGE CENTER FOR MATERIALS SCIENCE AND ENGINEERING

Personal Author(s) : Leon,F A ; Johnson,K H

PDF Url : ADA141522

Report Date : 15 May 1984

Pagination or Media Count : 20

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)

Descriptors :   *Molecular structure, *Coupling(Interaction), *Atoms, *Molecular orbitals, *Carbinols, Iterations, Molecules, Clustering, Electrons, Scattering, Waves, Methodology, Computations, Approximation(Mathematics)

Subject Categories : Organic Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE