个人简介

B.S., 1975, Michigan State Univ. Ph.D., 1978, Univ. of Cambridge NSF Postdoctoral Fellow, 1978-79, Massachusetts Institute of Technology AwardOrganizationDivisionLevel CodeType CodeStart DateEnd Date Senior Faculty AwardSigma Xi Honor SocietyMichigan State UniversityProfessionalHonors2001 MemberMidwest Chemistry Chairs’ GroupProfessionalAdministration20002002 Panelist, SBIR Program, Chemistry DivisionNational Science FoundationProfessionalProfessional Activities1999 ChairpersonMichigan State UniversityDepartment of ChemistryProfessionalAdministration19982002 MemberNational Science FoundationCommittee of Visitors (triennial review of division), Chemistry DivisionProfessionalProfessional Activities1998 Selection Committee Member (appointed by British Consul General)Marshall Scholarship Program, Midwest RegionProfessionalProfessional Activities19982003 Panelist, SBIR Program, Chemistry DivisionNational Science FoundationProfessionalProfessional Activities1997 Councilor for Physical ChemistryAmerican Chemical SocietyProfessionalProfessional Activities19951997 Panelist, Chemistry 3 (Physical Chemistry), Panel to recommend funding for proposals from scientists in the former Soviet UnionInternational Science FoundationProfessionalProfessional Activities1993 MemberMidwest Theoretical Chemistry Conference XXVConference Organizing CommitteeProfessionalAdministration1992 Panelist, Graduate Research Traineeship Program, Panel to evaluate departmental proposals, Chemistry DivisionNational Science FoundationProfessionalProfessional Activities1992 University Distinguished ProfessorMichigan State UniversityProfessionalHonors19922004 Junior Faculty AwardSigma Xi Honor SocietyMichigan State UniversityProfessionalHonors1991 Panelist, Presidential Young Investigator Award Review Panel, Chemistry DivisionNational Science FoundationProfessionalProfessional Activities1991 MemberAmerican Chemical SocietyMichigan State University Local SectionProfessionalAdministration19861987 Session ChairpersonFifteenth Annual Midwest Theoretical Chemistry ConferenceProfessionalAdministration1982 NSF National Needs Postdoctoral FellowshipNational Science FoundationPostdoctoralFellowship19781979 Ph.D.University of Cambridge, EnglandGraduateDegree1978 Bachelor of ScienceMichigan State UniversityUndergraduateDegree1975 Marshall ScholarshipGraduateScholarship19751978 Danforth FellowshipGraduateFellowship19751978 Alumni Distinguished ScholarshipMichigan State UniversityAlumni AssociationUndergraduateScholarship19711975 National Merit ScholarUndergraduateHonors19711975 ChairpersonMichigan State UniversityDepartment of ChemistryProfessionalAdministration Phi Beta KappaPhi Beta KappaUndergraduateHonors Board of Trustees AwardMichigan State UniversityPostdoctoralHonors Phi Kappa PhiPhi Kappa PhiUndergraduateHonors

研究领域

Biological Chemical Physics Materials Physical Theoretical and Computational

(Research Description PDF - 667 kb) Quantum systems in time-dependent fields: Dr. Anirban Mandal and I have shown that the energy of a quantum system in a time-dependent external field separates completely into adiabatic and non-adiabatic terms. The adiabatic term in the energy accounts for the adjustment of the ground state to the perturbing field without transitions, while the nonadiabatic term gives the energy change due to transitions to excited states. Our analysis also yields the net work done on a quantum system by a perturbing field, in a simple form. Our results show that Fermi’s “golden rule” for transition probabilities breaks down for molecules in pulsed laser fields and for molecules that undergo rapid radiative decay while a field is acting. Early transition metal compounds with hydrogen and oxygen: In collaboration with Professor Jim Harrison, Dr. Evangelos Miliordos and I have carried out high-level ab initio calculations of the electronic structure of the species MOH and HMO and their cations, with M = Sc, Ti, or V. For the ground electronic states, we have determined the energy differences between HMO and MOH structures, and the energy differences between bent and linear structures. We have also found the excitation energies to a number of low-lying electronic states, as well as the bond lengths, bond angles, harmonic vibrational frequencies, and (for the neutral species) dipole moments. In several cases, we have located the transition states between the HMO and MOH forms, and determined the energy barriers to interconversion. This work is part of a larger-scale investigation of the reactions of early transition metals with water. Collision-induced spectroscopic processes: Due to electronic charge redistribution that occurs during molecular collisions, spectroscopic processes that are single-molecule forbidden may be observed in dense gases and liquids. Our recent work has focused on collision-induced absorption of infrared radiation by samples containing H2 or H2/He mixtures in stellar atmospheres, and on collision-induced absorption by oxygen and nitrogen in Earth’s atmosphere. We evaluate the total dipole moments as functions of the bond lengths, intermolecular distances, and orientation angles, and then express the results in the spherical-tensor form needed for spectroscopic line shape calculations. The line shape calculations have been carried out by our collaborators, Professor Lothar Frommhold and Dr. Martin Abel of the Department of Physics, University of Texas at Austin. The calculated spectra have recently been incorporated into the HITRAN database, which is coordinated by Dr. Laurence S. Rothman of the Harvard-Smithsonian Center for Astrophysics. Manipulation of labeled biomolecules with light: We have recently begun a theoretical analysis of the dynamics of fluorescently labeled protein molecules in laser fields. The theory of optical manipulation of molecules is well established for small molecules where induced dipole forces predominate, and for very large molecules where the net forces associated with Mie scattering predominate. Fluorescently labeled proteins fall into an intermediate size range, where neither of the limiting cases applies and new theory is needed. This project involves collaboration with members of Professor Bob Cukier’s research group, who provide expertise in molecular dynamics simulations. Our work initially focuses on labeled leucine zipper proteins.

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K. L. Clarke, P. A. Madden, and A. D. Buckingham, Collision-induced polarizabilities of inert gas atoms, Mol. Phys. 36, 301-16 (1978). A. D. Buckingham and K. L. Clarke, Long-range effects of molecular interactions on the polarizability of atoms, Chem. Phys. Lett. 57, 321-25 (1978). K. L. Clarke Hunt and A. D. Buckingham, The polarizability of H2 in the triplet state, J. Chem. Phys. 72, 2832-40 (1980). A. D. Buckingham and K. L. Clarke Hunt, The pair polarizability anisotropy of SF6 in the point-atom-polarizability approximation, Mol. Phys. 40, 643-48 (1980). K. L. C. Hunt, Long-range dipoles, quadrupoles, and hyperpolarizabilities of interacting inert-gas atoms, Chem. Phys. Lett. 70, 336-42 (1980). Katharine L. C. Hunt and John Ross, Path integral solutions of stochastic equations for nonlinear irreversible processes: The uniqueness of the thermodynamic Lagrangian, J. Chem. Phys. 75, 976-84 (1981). K. L. C. Hunt, B. A. Zilles, and J. E. Bohr, Effects of van der Waals interactions on the polarizability of atoms, oscillators, and dipolar rotors at long range, J. Chem. Phys. 75, 3079-86 (1981). K. L. C. Hunt, Nonlocal polarizability densities and van der Waals interactions, J. Chem. Phys. 78, 6149-55 (1983). Paul M. Hunt, Katharine L. C. Hunt, and John Ross, Path integral solutions for Fokker- Planck conditional propagators in nonequilibrium systems: Catastrophic divergences of the Onsager-Machlup-Laplace approximation, J. Chem. Phys. 79, 3765-72 (1983). K. L. C. Hunt, Nonlocal polarizability densities and the effects of short-range interactions on molecular dipoles, quadrupoles, and polarizabilities, J. Chem. Phys. 80, 393-407 (1984). J. Kottalam and K. L. C. Hunt, Numerical studies of fluctuations and hysteresis in the homogeneous Schlögl model, in Fluctuations and Sensitivity in Nonequilibrium Systems, edited by W. Horsthemke and D. K. Kondepudi (Springer-Verlag, New York, 1984), 242-44. Katharine L. C. Hunt, Ab initio and approximate calculations of collision-induced polarizabilities, in Phenomena Induced by Intermolecular Interactions, edited by G. Birnbaum, NATO ASI Ser. B 127 (Plenum, New York, 1985), 263-90. Katharine L. C. Hunt, Classical multipole models: Comparison with ab initio and experimental results, in Phenomena Induced by Intermolecular Interactions, edited by G. Birnbaum, NATO ASI Ser. B 127 (Plenum, New York, 1985), 1-28. K. L. C. Hunt and J. E. Bohr, Effects of van der Waals interactions on molecular dipole moments: The role of field-induced fluctuation correlations, J. Chem. Phys. 83, 5198-202 (1985). Katharine L. C. Hunt, Paul M. Hunt, and John Ross, Path integral methods in nonequilibrium chemical thermodynamics: Numerical tests of the Onsager-Machlup-Laplace approximation and analytic continuation techniques, in Path Integrals from meV to MeV, edited by M. C. Gutzwiller, A. Inomata, J. R. Klauder, and L. Streit (World Scientific, 1986), 199-216. J. Juanós i Timoneda and K. L. C. Hunt, Label-free exchange perturbation approximation for the collision-induced dipole of He...H, J. Chem. Phys. 84, 3954-62 (1986). K. L. C. Hunt and J. E. Bohr, Field-induced fluctuation correlations and the effects of van der Waals interactions on molecular polarizabilities, J. Chem. Phys. 84, 6141-50 (1986). J. E. Bohr and K. L. C. Hunt, Dipoles induced by van der Waals interactions during collisions of atoms with heteroatoms or with centrosymmetric linear molecules, J. Chem. Phys. 86, 5441-48 (1987). J. E. Bohr and K. L. C. Hunt, Dipoles induced by long-range interactions between centro-symmetric linear molecules: Theory and numerical results for H …H , H …N , and N …N , J. Chem. Phys. 87, 3821-32 (1987). K. L. C. Hunt, P. M. Hunt, and J. Ross, Dissipation in steady states of chemical systems and deviations from minimum entropy production, Physica A 147, 48-60 (1987).