NSF Org:	CHE Division Of Chemistry
Recipient:	WAYNE STATE UNIVERSITY
Initial Amendment Date:	May 24, 1994
Latest Amendment Date:	September 19, 1997
Award Number:	9400678
Award Instrument:	Continuing Grant
Program Manager:	Celeste M. Rohlfing CHE  Division Of Chemistry MPS  Directorate for Mathematical and Physical Sciences
Start Date:	June 15, 1994
End Date:	December 31, 1997 (Estimated)
Total Intended Award Amount:	$252,000.00
Total Awarded Amount to Date:	$252,000.00
Funds Obligated to Date:	FY 1994 = $90,000.00 FY 1995 = $81,000.00 FY 1996 = $81,000.00
History of Investigator:	Hans Schlegel (Principal Investigator) hbs@chem.wayne.edu
Recipient Sponsored Research Office:	Wayne State University 5700 CASS AVE STE 4900 DETROIT MI  US  48202-3692 (313)577-2424
Sponsor Congressional District:	13
Primary Place of Performance:	Wayne State University 5700 CASS AVE STE 4900 DETROIT MI  US  48202-3692
Primary Place of Performance Congressional District:	13
Unique Entity Identifier (UEI):	M6K6NTJ2MNE5
Parent UEI:
NSF Program(s):	QUANTUM CALCULATIONS
Primary Program Source:	app-0194  app-0195  app-0196
Program Reference Code(s):	0000, 9161, AMPP, OTHR
Program Element Code(s):	195400
Award Agency Code:	4900
Fund Agency Code:	4900
Assistance Listing Number(s):	47.049

ABSTRACT

This project to develop and apply quantum chemical methods is supported by the NSF Theoretical and Computational Chemistry Program. Improved methods, including a 4th-order method, will be developed for locating stationary points and for following reaction paths on ab initio potential energy surfaces using redundant internal coordinates, distance coordinates, and curvilinear displacements. Symmetry-breaking (both spatial symmetry and spin symmetry) are treated. Applications include: radical abstraction reactions using Marcus theory, rearrangement reactions involving cyclic transition states, and a study of intermediates in titanium nitride vapor deposition. The problem of locating stationary points, either local minima or transition states, is commonly encountered in theoretical investigations of the molecular structure and chemical reactivity of new materials. A major goal of this research project is to develop mathematical methods to improve the efficiency of such computations on modern computers. These methods will be applied to a number of chemical problems, and will also be made available to other scientists. In particular, they will be implemented in the widely used GAUSSIAN codes for molecular electronic structure computation.

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