Dr. Kathleen A. Robins

Associate Professor and Chair
Theoretical Physical Chemistry
Phone: (702) 895-4304
Fax: (702) 895-4072
E-Mail: kathy@physics.unlv.edu

Education:

Ph.D., University of California, Santa Barbara 1991
M.A., University of California, Santa Barbara 1987
B.S., University of Illinois, Champaign-Urbana 1985
 
 

Major Teaching Responsibilities:

Quantum Mechanics
Advanced Physical Chemistry
General Chemistry
Preparatory Chemistry
 
 

Current Research Projects:

My research goal is to gain a fundamental understanding of complex chemical processes by merging theoretical calculations with results obtained through experimentation. When experimental data is not readily available, the goal is for theoretical predictions to serve as the driving force for future laboratory investigations.

 THEORETICAL CHARACTERIZATION OF MOLECULAR AND CLUSTER ANIONS

 While numerious cations and their neutral counterparts have been well studied experimentally and theoretically, most anions are not well defined. Ab initio calculations are being used to characterize both ground and excited state properties of these systems.

 CALCULATED IR SPECTRA

 The ability to simulate IR spectra (frequencies and intensities) with existing ab initio methods is proving to be a sucessful link between my research group and the Environmental Protection Agency. Of current interest is the identification of individual structural isomers for compounds that are of environmental concern.

 NONLINEAR OPTICAL PROPERTIES

 Research in the area of ab initio Nonlinear Optical Properties for conjugated polymers is being conducted with collaborators at the University of California, Santa Barbara, the Universidade Federal de Pernambuco, and the University of Kuwait. The nature of this work involves testing convergence of the polarizability, and particularly the hyperpolarizability, with increasing chain length for a specific polymeric system. This work includes consideration of correlation effects, vibrational distortions and interchain interactions.

 LOCAL QUANTUM CHEMISTRY

 Research in the development of Local Quantum techniques is being conducted with the objective of computing large chemical systems without excessive computational demands. Projects focus on the use of the Local Space Approximation coupled with Hartree-Fock theory.
 
 

Selected Publications:

8. Lydia McKinstry, Jennifer J. Overberg, Chirine Soubra-Ghaoui, Darron S. Walsch, K.A. Robins, Teressa Tandgredi Toto & Joseph L. Toto, “Acid Mediated Phosphine-Borine Decomplexation:  A Model for Characterizing Short-Lived Intermediates with Experimental and ab initio NMR data,” J. Org. Chem., 65, 2261-2263 (2000).

7. Benoit Champagne, Eric A. Perpete, Denis Jacquemin, Stan J.A. van Gisbergen, Evert-Jan Baerends, Chirine-Soubra Ghaoui, K. A. Robins & Bernard Kirtman, “Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push-Pull ?-Conjugated Systems,” J. Phys. Chem. A, 104, 4755-4763 (2000).

6. B. Champagne, E. Perpete, S. van Gisbergen, E. J. Baerends, J. G. Snijders, C. Soubra-Ghaoui , K. A. Robins & B. Kirtman, "Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An ab initio Investigation of Polyacetylene Chains.", J. Chem. Phys., 109, 10489 (1998).

 5. J.L Toto, T.T. Toto, C.P. de Melo, & K.A. Robins, "Hartree-Fock Static Longitudinal Hyperpolarizability of Polyyne.", J. Chem. Phys., 104, 8586 (1996).

 4. J.L Toto, T.T. Toto, C.P. de Melo & K.A. Robins, "Ab initio Polarizability of Polypyrrole." J. Chem. Phys., 102, 8048 (1995).

 3. K.A. Robins, S.J. Kim, J.L Toto, M. Hasan, T.T. Toto, C.P. de Melo, & B. Kirtman, "Ab initio Linear and Nonlinear Optical Properties of Polyacetylene: An Oligomer Study.", Syn. Metals, 71, 1671 (1995).

 2. K.A. Robins, J.W. Farley, & J.L. Toto, "An ab initio Study of Nitroxide, HNO--", J. Chem. Phys., 99, 9770 (1993).

 1. K.A. Robins & B. .Kirtman, "Implementation of the Local Space Approximation at the ab initio Hartree-Fock Level", J. Chem. Phys., 99, 6777 (1993).


Last updated 9-30-01.

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