Computational Prediction of Kinetic Rate Constants

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-05-C-0094
Agency Tracking Number: F054-010-0256
Amount: $99,988.00
Phase: Phase I
Program: STTR
Awards Year: 2005
Solicitation Year: 2005
Solicitation Topic Code: AF05-T010
Solicitation Number: N/A
Small Business Information
ACES QC, LC
1421 NW 47th Terrace, Gainesville, FL, 32605
DUNS: 166873369
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Rodney Bartlett
 Graduate Research Professor
 (352) 377-8257
 bartlett@qtp.ufl.edu
Business Contact
 Marshall Cory
Title: Senior Scientist
Phone: (352) 376-8708
Email: cory@qtp.ufl.edu
Research Institution
 UNIV. OF FLORIDA
 Rodney J Bartlett
 PO Box 118435
Gainesville, FL, 32611
 (352) 392-6984
 Nonprofit college or university
Abstract
This proposal addresses AFOSR's task to: "Develop seamless, easy to use, efficient code to calcultate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori." This is a long-unsolved problem, fundamental to chemistry, where quantum chemical methods must be extremely accurate to provide the electronic structure information and the subsequent kinetics approach must be able to preserve that accuracy to yield reliable rate constants. Yet unlike molecular structure and spectra, where computational chemistry has an enormous impact; there is no similar, systematized and calibrated user friendly software available to reliably describe the kinetics aspect of chemistry. To address this problem, we bring together the small business, ACES QC, which has had notable successes in determining rate constants for several atom systems, using coupled-cluster and the ACES II program system; with components of the University of Florida's Quantum Theory Project; and HyperCube, whose widely used HyperChem program offers the tools and ease of use to begin to systematize the computational chemistry kinetics problem to compliment that for structure and spectra; and the guidance of the prominent atmospheric kinetics group at the University of Michigan.

* information listed above is at the time of submission.

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