Development of Semi-Empirical Parameters for the Group V and Group VI Elements

Abstract

Elemental parameter sets have been completely developed and validated for sulfur (S), silicon (Si), and phosphorous (P). Extensive work has been completed on SAM1 parameters for iron (Fe), although final results are not available. Substantial obstacles have been overcome in the iron work and a clear route to the objective has been established. The theoretical framework is in place and all that is required is completion of the parameterization process. The experience we have gained will allow us to parameterize SAM1 for other transition metals very quickly. The primary question of this research as to whether the Dewar-style semiempirical methodology could be extended to transition metals has been answered in the very definite affirmative. Dr. George Famini, the technical officer for the project, suggested that we suspend work on arsenic (As) and copper (Cu) in favor of iron, a request with which we complied.

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Document Details

Document Type
Technical Report
Publication Date
Mar 29, 1994
Accession Number
ADA368352

Entities

People

  • Andrew J. Holder

Tags

Communities of Interest

  • Advanced Electronics
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Atomic Orbitals
  • Chemistry
  • Classification
  • Dipole Moments
  • Electronic States
  • Electrons
  • Elements
  • Experimental Data
  • Metals
  • Molecules
  • Monitoring
  • Security
  • Spin States
  • Transition Metals
  • Transitions

Readers

  • Computational Modeling and Simulation
  • Government and Public Administration Law.
  • Surface Engineering/Surface Coating Technology.