个人简介

B.S., 1962, Drexel Institute of Technology M.A., 1964,Princeton Univ. Ph.D., 1966, Princeton Univ. NSF Postdoctoral Fellow, 1966-67, Research Associate, 1967-68, Indiana Univ. Scientist in Residence, 1980-81Argonne National Laboratory. AwardOrganizationDivisionLevel CodeType CodeStart DateEnd Date Member(XXXVI) Midwest Theoretical Chemistry Conference Organizing committeeProfessionalAdministration2004 PresidentSigma Xi Honor SocietyMichigan State UniversityProfessionalAdministration2003 Distinguished Faculty AwardCollege of Natural ScienceProfessionalHonors1995 Member(XXV) Midwest Theoretical Chemistry Conference Organizing committeeProfessionalAdministration1992 Associate Chair for undergraduate education MSUChemistryProfessionalAdministration19861993 Member(XV) Midwest Theoretical Chemistry ConferenceOrganizing committeeProfessionalAdministration1982 ChairmanACSMSUProfessionalAdministration19731974 Teacher-Scholar AwardCamille and Henry Dreyfus FoundationProfessionalHonors19721977 SecretaryACSMSUProfessionalAdministration19721973 Organizer(VI) Midwest Theoretical Chemistry ConferenceProfessionalAdministration1972 TreasurerACSMSUProfessionalAdministration19711972 Postdoctoral FellowNational Science FoundationPostdoctoralFellowship19661967 Ph.D.Princeton UniversityGraduateDegree1966 National Aeronautics & Space Administration FellowPrinceton UniversityGraduateFellowship19641966 M.A.Princeton UniversityGraduateDegree1964 American Machine & Foundary FellowPrinceton UniversityGraduateFellowship19631964 Bachelor of ScienceDrexel Institute of TechnologyUndergraduateDegree1962 Scholastic Achievement AwardPhiladelphia ACSGraduateHonors1962 Food Fair ScholarshipDrexel Institute of TechnologyUndergraduateScholarship19571962 Immediate Past ChairmanACSMSUProfessionalAdministration Alternate CouncilorACSMSUProfessionalAdministration Phi Kappa PhiUndergraduateEducation CouncilorACSMSUProfessionalAdministration

研究领域

Chemical Physics Physical Theoretical and Computational

(Research Description PDF - 391 kb) Advances in fundamental theory and computer technology enable us to construct wavefunctions for atoms and molecules which are of unprecedented ac-curacy. We use these functions to assist in the interpretation of spectroscopic experiments and to develop and refine the qualitative notions of chemical bonding. Our current focus is to understand: Electron density map of the 1∑+ state of HCl calculated using a CASSCF wavefunction and the vqz basis set. The electronic structure of the ground and low-lying states of small molecules containing a transition metal atom. Diatomics of interest include MX where M is a transition metal (Sc to Zn) and X is a main group element (H to Cl). These molecules are of great interest as models for the nature of the transition meta-main group element chemical bond. Triatomics include the metal hydroxides MOH & HMO and the carbynes MCH, the understanding of which is fundamental to the reactions of transition metals with hydrocarbons. We are also interested in the structure of the mono- and dipositive ions of these systems. Molecular quadrupole moments as a function of bond length. The nature of molecular multipole moments and the information contained in these moments about the chemical bond. While we all have an instinctive feeling about the meaning of a molecular dipole moment and how it reflects the charge distribution in a molecule the same instincts often fail when considering for example, the quadrupole moment. Some of this problem is that the quadrupole moment is a second rank tensor while the dipole moment is a tensor of the first rank. However even for homonuclear diatomics where the quadrupole tensor has only one unique component the relationship between this component and the molecular charge density is not well understood. We have recently shown that the molecular quadrupole moment can be written as the sum of the quadrupole moments of the constituent atoms plus a term that depends on the shift in the electron density upon bond formation. In the course of this work we have defined the quadrupole moment density that shows where in the molecule the molecular contribution to the quadrupole moment comes from. We are extending these ideas to other one electron properties like the electric field gradient at a particular nucleus and the dipole moment (still more to learn!). The spatial distribution of electron spin in open shell molecules. We have recently shown in the open shell nitrogen halides, NF, NCl and NBr that α and β spins flow in opposite directions as the chemical bond forms. We are exploring this observation and the role that electronegativity (chemical potential) plays.

近期论文

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"Some One-Electron Properties of H O and NH ," J. F. Harrison*, J. Chem. Phys. 47, 2990 (1967). "On the Gaussian-Lobe representation of atomic orbitals," J. F. Harrison*, J. Chem. Phys. 46, 1115 (1967). "Nuclear quadrupole coupling constants in polyatomic molecules," J. F. Harrison*, J. Chem. Phys. 48, 2379 (1968). "Electric-Dipole Polarizability of Water and Ammonia," J. F. Harrison, J. Chem. Phys. 49, 3321 (1968). "The electronic structure of methylene," J. F. Harrison* and L. C. Allen, J. Am. Chem. Soc. 91, 807 (1969). "The electronic structure and molecular properties of Boron Hydride in its ground and excited states," J. F. Harrison* and L. C. Allen, J. Mol. Spec. 29, 432 (1969). "The calculation of the zero field splitting parameters in carbenes," J. F. Harrison*, Int’l. J. Quant. Chem. 5, 285 (1971). "Geminal product wavefunctions: A general formalism," V. A. Nicely and J. F. Harrison*, J. Chem. Phys. 54, 4363 (1971). "Electronic structure of carbenes. I. CH , CHF, and CF ," J. F. Harrison*, J. Am. Chem. Soc. 93, 4112 (1971). "The structural theory of carbenes," J. F. Harrison*, in Carbene Chemistry, 2nd Ed., Academic Press, New York and London, Ch. 5 (1971). "An ab-initio study of the zero field splitting parameters of 3B methylene," J. F. Harrison*, J. Chem. Phys. 54, 5413 (1971). "On the zero field splitting parameters of 3B methylene," J. F. Harrison* and R. C. Liedtke, J. Chem. Phys. 58, 3106 (1973). "Electronic structure of reactive intermediates. The Nitrenium ions NH , NHF , and NF2+," J. F. Harrison* and C. W. Eakers, J. Am. Chem. Soc. 95, 3467 (1973). "The structure of methylene," J. F. Harrison*,Accts of Chem. Res. 7, 378 (1974). "The 3A and 3B states of CH ," J. F. Harrison* and D. A. Wernette, J. Chem. Phys. 62, 222 2918 (1975). "The electronic structure of reactive intermediates. Carbonylnitrenes," J. F. Harrison* and G. Shalhoub, J. Am. Chem. Soc. 97, 4172 (1975). "Electronic structure of Lithium substituted carbenes LiCH and CLi and the isoelectronic nitrenium ions (LiNH) and NLi2", Harrison JF, Liedtke RC, Liebman JF, James F. Harrison ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Volume 176, September, 1978 "The electronic structure of the low-lying excited states of glyoxal," W. B. Mueller, J. F. Harrison*, and P. J. Wagner*, J. Am. Chem. Soc. 100, 33 (1978). "Limitations of restricted open-shell self-consistent field calculations applied to molecules with multiple bonds. Electronic structure and geometry of the ground state of HCCN," J. F. Harrison*, A. Dendramis, and G. E. Leroi,* J. Am. Chem. Soc. 100, 4352 (1978). "Matrix-Isolated Spectroscopy and an Ab-initio Study of Free Radical HCCN," A. Dendramis, J. F. Harrison, and G. E. Leroi, Ber. Bunsen Phys Chem. 82, 7-8 (1978).