Matrix-Isolation Chemistry:
B. W. Spath and L. M. Raff, "Phenomenological and Monte Carlo Models for Diffusion Controlled Bimolecular Reactions in Matrices", J. Phys. Chem., 96, 2179 (1992). L. M. Raff, "Effects of Lattice Morphology upon Reaction Dynamics in Matrix-Isolated Systems", J. Chem. Phys. 97, 7459 (1992). Angel Foxworthy and Lionel M. Raff, "Theoretical Investigations of Vibrational Relaxation Rates in O3/Rg Matrices (Rg = Ar, Xe)", Proc. Fifth Conf. Appl. Mathematics, Edmond, OK, Feb. 5-6, 1993. M. Beth Bolding Ford, Angel D. Foxworthy, and Lionel M. Raff, "Theoretical Investigations of O3 Vibrational Relaxation and Oxygen-Atom Diffusion Rates in Ar and Xe Matrices", J. Phys. Chem. , 97, 12134 (1993). Paras M. Agrawal, Donald L. Thompson and Lionel M. Raff, "Theoretical Investigation of Nonstatistical Dynamics, Energy Transfer and Intramolecular Vibrational Relaxation in Isomerization Reactions of Matrix-Isolated HONOXe", J. Chem. Phys., 101, 9937 (1994). Martin D. Perry, Gilbert J. Mains, and Lionel M. Raff, "Theoretical Investigations of Hydrogen-Atom Diffusion Rates in Xenon Matrices", J. Phys. Chem. , 98, 13766 (1994). Paras M. Agrawal, Donald L. Thompson and Lionel M. Raff, "Theoretical Studies of the Effects of Matrix Composition, Lattice Temperature and Isotopic Substitution on Isomerization Reactions of Matrix-Isolated HONO/Ar", J. Chem. Phys. , 102, 7000 (1995). Paras M. Agrawal, Dan C. Sorescu, Lionel M. Raff and Samuel A. Abrash, "Theoretical Investigations of Vinyl Bromide Dissociation in Xe and Kr Matrices", J. Phys. Chem., 99, 14959 (1995). Ran Pan and Lionel M. Raff, "Classical Variational Transition State Theory Study of Hydrogen-Atom Diffusion in Imperfect Xenon Matrices", J. Phys. Chem. A , 101(3), 235 (1997).Review Article on Theoretical Methods:
Lionel M. Raff, "Theoretical Investigations of Chemical and Physical Processes under Matrix Isolation Conditions", in Multidimensinal Molecular Dynamics Methods, Ed. D. L. Thompson (World Scientific Pub., Inc.) [Preprints available upon request. E-mail raff@okway.okstate.edu To see an abstract of the review, follow this linkDiamond-Film Formation and Silicon Surface Chemistry:
James Peploski, Donald L. Thompson, and Lionel M. Raff, "Molecular Dynamics Studies of Elementary Surface Reactions of C2H2 and C2H in Low-Pressure Diamond-Film Formation", J. Phys. Chem., 96, 8538 (1992). X. Chang, M. Perry, J. Peploski, D. L. Thompson, and L. M. Raff, "Theoretical Studies of Hydrogen-Abstraction Reactions from Diamond and Diamond-like Surfaces", J. Chem. Phys. , 99, 4748 (1993). X. Chang, D. L. Thompson, and L. M. Raff, "Minimum-energy Reaction Paths for Elementary Reactions in Low-pressure Diamond- film Formation", J. Chem. Phys. Hydrogen-Atom Migration on a Diamond (111) Surface", J. Chem. Phys., 100, 1765 (1994). Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, "Diffusion of Hydrogen Atoms on Si(111)-(7x7) Reconstructed Surfaces: Monte Carlo Variational Transition-State Theory", J. Chem. Phys. , 101, 1638 (1994). Martin D. Perry and Lionel M. Raff, "Theoretical Studies of Elementary Chemisorption Reactions on an Activated Diamond Ledge Surface", J. Phys. Chem., 98, 4375 (1994). Martin D. Perry and Lionel M. Raff, "Theoretical Studies of Elementary Chemisorption Reactions on an Activated Diamond(111) Terrace", J. Phys. Chem., 98, 8128 (1994). M. M. Clark, Lionel M. Raff, and H. L. Scott, "Kinetic Monte Carlo Studies of Early Surface Morphology in Diamond Film Growth by Chemical Vapor Deposition of Methyl Radical", Phys. Rev. B, 54, 5914 (1996)Gas-Phase Intramolecular Energy-Transfer:
X. Chang, D. L. Thompson, and L. M. Raff, "Intramolecular Energy Transfer Rates Using Fourier Transform Methods", Chem. Phys. Lett. , 206, 137 (1993). XiaoYan Chang, Karen L. Bintz, Donald L. Thompson, and Lionel M. Raff, "Intramolecular Energy Transfer Rates using Fourier Transform Methods: Four-Atom Systems", J. Phys. Chem., 98, 6317 (1994). Ran Pan and Lionel M. Raff, "Intramolecular Energy Transfer Rates and Pathways for Vinyl Bromide", J. Phys. Chem., 100, 8085 (1996). . Paras M. Agrawal, Dan C. Sorescu, Ronald D. Kay, Donald L. Thompson, Lionel M. Raff, J. Brian Conrey and A. Keith Jameson, "Spectral Line Shapes in Systems Undergoing Continuous Frequency Modulation", J. Chem. Phys., 106, 2686 (1996). Ran Pan and Lionel M. Raff, "Intramolecular Energy Transfer Rates for Vinyl Bromide and Deuterium-Substituted Vinyl Bromides from Power Spectrum Line Splittings", J. Chem. Phys., 106(4), 1382 (1997).Gas-Phase Chemical Reaction Dynamics:
X. Y. Chang, T. D. Sewell, D. L. Thompson, and L. M. Raff, "Power Spectra as a Diagnostic Tool in Probing Statistical/Nonstatistical Behavior in Unimolecular Reactions", J. Chem. Phys., 97, 7354 (1992). Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, "Statistical Effects in the Skeletal Inversion of Bicyclo[2.1.0]pentane", J. Chem. Phys., 101, 3729 (1994). Samuel A. Abrash, Robert W. Zehner, Gilbert J. Mains, and Lionel M. Raff, "Theoretical Studies of the Thermal Gas-Phase Decomposition of Vinyl Bromide on the Ground-State Potential-Energy Surface", J. Phys. Chem. , 99, 2959 (1995). Gilbert J. Mains, Lionel M. Raff, and Samuel A. Abrash, "Theoretical Studies of the Photolytic Decomposition of Vinyl Bromide at 193 nm", J. Phys. Chem., 99, 3532 (1995). Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, "Molecular Dynamics of the Thermal Decomposition of 2,3-Diazabicyclo(2.2.1) hept-2-ene", J. Chem. Phys., 102, 7910 (1995). Dan C. Sorescu, Donald L. Thompson and Lionel M. Raff, "Statistical Effects in the Thermal Deazetization Reaction of 2,3-Diazabicyclo(2.2.1) hept-2-ene", J. Chem. Phys. , 103, 5387 (1995). Samuel A. Abrash, Meredith Ebert and Lionel M. Raff, "Theoretical Investigations of the Reaction Dynamics of Gas-Phase HBr + Acetylene Collisions", J. Phys. Chem. , 99, 17691 (1995). Ronald D. Kay and Lionel M. Raff, "Statistical and Nonstatistical Dynamics in the Unimolecular Decomposition of Vinyl Bromide" J. Phys. Chem. A, 101(6), 1007 (1997).