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Development of AM1 Semi-Empirical Parameters for the Group III, V, and VI Elements

Award Information
Agency: Department of Defense
Branch: Army
Contract: N/A
Agency Tracking Number: 19798
Amount: $50,000.00
Phase: Phase I
Program: SBIR
Solicitation Topic Code: N/A
Solicitation Number: N/A
Timeline
Solicitation Year: N/A
Award Year: 1993
Award Start Date (Proposal Award Date): N/A
Award End Date (Contract End Date): N/A
Small Business Information
15210 Paddington Circle
Colorado Springs, CO 80921
United States
DUNS: N/A
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 James J. P. Stewart
 (719) 488-9416
Business Contact
Phone: () -
Research Institution
N/A
Abstract

Reference data abstracted from literature sources, such as NIST and JANAF, as well as original research publications, will be used in the construction of data-sets. These data-sets will be suitable for use in parameterizing elements at the AM1 level, and, with appropriate modification, for parameterizing elements for other semiempirical methods. As several elements in Groups III, V, and VI have already been successfully parameterized at the AM1 level, and as the amount of reference data for some elements is known to be very small, the focus of this work will be on the elements Gallium, Arsenic, Selenium, Antimony and Tellurium. An attempt will be made to develop a working set of parameters in order to determine the feasibility of more complete parameterizations. The results of earlier parameterization projects indicated that a two-way dialog between the research group carrying out the parameterization and field users of the parameter sets is essential.

* Information listed above is at the time of submission. *

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