个人简介

Professor, born 1941; B.S. Georgia Institute of Technology (1963); Ph.D. Chemical Physics Harvard (1967); NATO Postdoctoral Fellow Freiburg (1967-68); Junior Fellow Harvard (1967-69); Alfred P. Sloan Research Fellow (1970-1972); Camille and Henry Dreyfus Teacher-Scholar (1973-79); Annual Prize International Academy of Quantum Molecular Science (1974); John Simon Guggenheim Memorial Fellow (1975-76); Overseas Fellow, Churchill College, Cambridge (1975-1976); Miller Research Professor (1978-79, 1998-99); Alexander von Humboldt Senior Scientist Awardee (1981); Member International Academy of Quantum Molecular Sciences (1985); E. O. Lawrence Memorial Award in Chemical Physics (1985); National Academy of Sciences (1987); ACS Irving Langmuir Award in Chemical Physics (1990); Fellow, Am. Acad. Arts and Sciences (1993); Christensen Fellow, Oxford, (1993); ACS Award in Theoretical Chemistry (1994); J.O. Hirschfelder Prize in Theoretical Chemistry (1996); ACS Ira Remsen Award (1997); Alumni Achievement Award, Georgia Tech (1997); Spiers Medal, Faraday Division of the Royal Society of Chemistry, London (1998); ACS Peter Debye Award in Physical Chemistry (2003); Welch Award in Chemistry (2007), Hershbach Award in Molecular Dynamics (2007)

研究领域

Theoretical Chemistry Chemical Dynamics Quantum mechanical and semiclassical theories are being developed and used to describe dynamical chemical processes at the molecular level. Professor Miller's research deals with essentially all aspects of chemical dynamics, especially the theory of chemical reactions and reaction rates, as well as other dynamical phenomena such as photodissociation, femtosecond pump-probe spectroscopy, etc. The goal is to be able to describe these dynamical processes at the same level of molecular detail as one can the static/structural properties of molecules. Effort is focused on developing new theoretical methods and models, and also on the application of these approaches to specific problems of chemical interest. For small (3 or 4 atom) molecular systems it is possible to carry out essentially exact quantum mechanical scattering calculations, and indeed a great deal of success has been achieved in recent years in calculating state-to-state reactive scattering cross sections. This provides the most complete characterization of a chemical reaction allowed by the basic laws of nature. Even more exciting, however, has been the development of ways to calculate more averaged properties of a chemical reaction, e.g., its thermally averaged rate constant, "directly" i.e., without inherent approximation. This is not only an interesting intellectual development, but it provides improved ways to carry out practical calculations of rate constants for chemical reactions. To treat more complex molecular systems Prof. Miller's group is pursuing use of the semiclassical (SC) initial value representation (IVR) as an approximate way to include quantum effects into classical molecular dynamics (CMD) simulations. CMD can be applied nowadays to a wide variety of complex molecular phenomena - chemical reactions in liquids, in clusters, in biomolecular environments, on surfaces - but it is based totally on classical mechanics to describe the motion of the nuclei. (Electrons, of course, are treated quantum mechanically and produce the effective potential function that governs nuclear motion.) Semiclassical theory is capable of describing all types of quantum effects - interference/coherence, tunneling, vibrational zero point energy, effects of identical particle symmetry - and the IVR is potentially a practical way of implementing SC theory for truly complex molecular systems. A variety of new advances have recently been made that significantly enhance the practicality of the SC-IVR approach, and calculations have been carried out for a number of chemical problems that demonstrate its wide applicability; these include vibrational tunneling splitting in van der Waals complexes, photodissociation of ozone, femtosecond photodetachment of I2-, molecular energy transfer, proton transfer in 7-azaindole dimers, electronically non-adiabatic processes, and flux correlation functions for chemical reactions.

Theoretical Chemistry Chemical Dynamics Quantum mechanical and semiclassical theories are being developed and used to describe dynamical chemical processes at the molecular level. Professor Miller's research deals with essentially all aspects of chemical dynamics, especially the theory of chemical reactions and reaction rates, as well as other dynamical phenomena such as photodissociation, femtosecond pump-probe spectroscopy, etc. The goal is to be able to describe these dynamical processes at the same level of molecular detail as one can the static/structural properties of molecules. Effort is focused on developing new theoretical methods and models, and also on the application of these approaches to specific problems of chemical interest. For small (3 or 4 atom) molecular systems it is possible to carry out essentially exact quantum mechanical scattering calculations, and indeed a great deal of success has been achieved in recent years in calculating state-to-state reactive scattering cross sections. This provides the most complete characterization of a chemical reaction allowed by the basic laws of nature. Even more exciting, however, has been the development of ways to calculate more averaged properties of a chemical reaction, e.g., its thermally averaged rate constant, "directly" i.e., without inherent approximation. This is not only an interesting intellectual development, but it provides improved ways to carry out practical calculations of rate constants for chemical reactions. To treat more complex molecular systems Prof. Miller's group is pursuing use of the semiclassical (SC) initial value representation (IVR) as an approximate way to include quantum effects into classical molecular dynamics (CMD) simulations. CMD can be applied nowadays to a wide variety of complex molecular phenomena - chemical reactions in liquids, in clusters, in biomolecular environments, on surfaces - but it is based totally on classical mechanics to describe the motion of the nuclei. (Electrons, of course, are treated quantum mechanically and produce the effective potential function that governs nuclear motion.) Semiclassical theory is capable of describing all types of quantum effects - interference/coherence, tunneling, vibrational zero point energy, effects of identical particle symmetry - and the IVR is potentially a practical way of implementing SC theory for truly complex molecular systems. A variety of new advances have recently been made that significantly enhance the practicality of the SC-IVR approach, and calculations have been carried out for a number of chemical problems that demonstrate its wide applicability; these include vibrational tunneling splitting in van der Waals complexes, photodissociation of ozone, femtosecond photodetachment of I2-, molecular energy transfer, proton transfer in 7-azaindole dimers, electronically non-adiabatic processes, and flux correlation functions for chemical reactions.

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W. H. Miller, Coupled Equations and the Minimum Principle for Collisions of an Atom and a Diatomic Molecule, Including Rearrangements, J. Chem. Phys. 50, 407-418 (1969).download pdf W. H. Miller, Semiclassical Theory of Atom-Diatom Collisions: Path Integrals and the Classical S-Matrix, J. Chem. Phys. 53, 1949-1959 (1970).download pdf W. H. Miller, The Classical S-Matrix: Numerical Application to Inelastic Collisions, J. Chem. Phys. 53, 3578-3587 (1970).download pdf W. H. Miller, The Classical S-Matrix: A More Detailed Study of Classically Forbidden Transitions in Inelastic Collisions, Chem. Phys. Lett. 7, 431-435 (1970).download pdf W. H. Miller, Classical-Limit Quantum Mechanics and the Theory of Molecular Collisions, Adv. Chem. Phys. 25, 69-177 (1974). W. H. Miller, Quantum Mechanical Transition State Theory and a New Semiclassical Model for Reaction Rate Constants, J. Chem. Phys. 61, 1823-1834 (1974).download pdf W. H. Miller, Semiclassical Limit of Quantum Mechanical Transition State Theory for Non-Separable Systems, J. Chem. Phys. 62, 1899-1906 (1975).download pdf H. D. Meyer and W. H. Miller, A Classical Analog for Electronic Degrees of Freedom in Non-Adiabatic Collision Processes, J. Chem. Phys. 70, 3214-3223 (1979).download pdf W. H. Miller, N. C. Handy and J. E. Adams, Reaction Path Hamiltonian for Polyatomic Molecules, J. Chem. Phys. 72, 99-112 (1980).download pdf C. J. Cerjan and W. H. Miller, On Finding Transition States, J. Chem. Phys. 75, 2800-2806 (1981).download pdf W. H. Miller, S. D. Schwartz, and J. W. Tromp, Quantum Mechanical Rate Constants for Bimolecular Reactions, J. Chem. Phys. 79, 4889-4898 (1983).download pdf J. Z. H. Zhang, S. I. Chu, and W. H. Miller, Quantum Scattering via the S-Matrix Version of the Kohn Variational Principle, J. Chem. Phys. 88, 6233-6239 (1988).download pdf J. Z. H. Zhang and W. H. Miller, Quantum Reactive Scattering via the S-Matrix Version of the Kohn Variational Principle: Integral Cross Sections for H + H2(v1=j1=0) → H2(v2=1,j2=1,3) + H in the Energy Range Etotal = 0.9 eV - 1.4 eV, Chem. Phys. Lett. 153, 465-470 (1988).download pdf J. Z. H. Zhang and W. H. Miller, Quantum Reactive Scattering via the S-Matrix Version of the Kohn Variational Principle: Differential and Integral Cross Sections for D + H2→ HD + H, J. Chem. Phys. 91, 1528-1547 (1989).download pdf T. Seideman and W. H. Miller, Calculation of the Cumulative Reaction Probability via a Discrete Variable Representation with Absorbing Boundary Conditions, J. Chem. Phys. 96, 4412-4422 (1992).download pdf U. Manthe, T. Seideman, and W. H. Miller, Full Dimensional Quantum Mechanical Calculation of the Rate Constant for the H2 + OH → H2O + H Reaction, J. Chem. Phys. 99, 10078-10081 (1993).download pdf W. H. Miller, Beyond Transition State Theory — A Rigorous Quantum Theory of Chemical Reaction Rates, Accts. Chem. Res. 26, 174-181 (1993).download pdf X. Sun and W. H. Miller, Semiclassical Initial Value Representation for Electronically Non Adiabatic Molecular Dynamics, J. Chem. Phys. 106, 6346-6353 (1997).download pdf W. H. Miller, "Direct" and "Correct" Calculation of Microcanonical and Canonical Rate Constants for Chemical Reactions, J. Phys. Chem. A 102, 793-806 (1998).download pdf W. H. Miller, Quantum and Semiclassical Theory of Chemical Reaction Rates, Faraday Disc. Chem. Soc. 110, 1-21 (1998).download pdf H. Wang, M. Thoss and W. H. Miller, Forward-Backward Initial Value Representation for the Calculation of Thermal Rate Constants for Reactions in Complex Molecular Systems, J. Chem. Phys. 112, 47-55 (2000).download pdf W. H. Miller, The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations, J. Phys. Chem. A 105, 2942-2955 (2001).download pdf W. H. Miller, Y. Zhao, M. Ceotto and S. Yang, Quantum Instanton Approximation for Thermal Rate Constants of Chemical Reactions, J. Chem. Phys. 119, 1329-1342 (2003).download pdf T. Yamamoto and W. H. Miller, Path Integral Evaluation of the Quantum Instanton Rate Constant for Proton Transfer in a Polar Solvent, J. Chem. Phys. 122, 044106.1-13 (2005).download pdf W. H. Miller, Including Quantum Effects in the Dynamics of Complex (i.e., Large) Molecular Systems, J. Chem. Phys. 125 132305.1-8 (2006). download pdf