Education

University of Florida, Ph.D. 1981
Harvard University, Postdoctoral Research Fellow 1981-1982
Cornell University, Postdoctoral Research Fellow, 1982-1983

Research

Physical Chemistry:  Molecular electronic structure theory

Quantum chemistry is the application of quantum mechanics to problems of molecular structure, energetics, properties and spectra. Computers and quantum theory often provide information on molecules and ions that complements experimental data. Advances in theory and computational technology have made quantum chemistry into an indispensable component of modern chemical research. For this reason, chemists with theoretical and computational skills now work in a variety of industrial, government, and academic settings.

Students in my group learn the methods of quantum chemistry and acquire many computational skills. Close collaboration with senior members of the group and ample facilities enable new students to gain experience rapidly. Creativity is developed by encouraging independently formulated projects. Depending on the interests and talents of the student, dissertation research may emphasize any of the following areas.

• Applications of quantum chemistry to problems of structure, bonding and spectra
  • Complexes of DNA bases and water: solvent effects on the structure and energetics of holes and particles
  • Double-Rydberg anions: new patterns of diffuse electronic distribution
  • Anion-molecule complexes: solvent effects on basicity
  • Carbon cluster polyanions: principles of construction
  • Metal-carbon clusters: principles of ligand binding
  • Aluminum-oxygen clusters: models of oxide-metal interfaces
  • Dicarboxylate dianions: solvent stabilization of negative charges
  • Polysilanes: relationships between conformation and spectra

• Programming of improved algorithms
  • Parallelization for multiprocessor environments
  • Direct methods for large molecule calculations
  • Symmetry adaptation

• Derivation of new theory
  • Electron propagator theory of ionization energies and electron affinities
    • Gradient techniques for adiabatic electron binding energies, vibrational structure in photoionization spectra
    • Renormalized reference states for bond dissociation, biradicals, transition-metal complexes
    • Higher operator manifolds for complex, shakeup processes in photoelectron spectra
    • Dyson orbitals for photoionization intensities, electron scattering processes
    • Dyson orbital analysis of ground state energies
    • Analysis of effective electron density differences pertaining to ionization
  • Two-electron propagator theory of electron-pair binding energies
    • Double ionization energies and Auger spectra
    • Double electron affinities and charge-inversion mass spectrometry
    • Interpretation of Dyson geminals and electron correlation
  • Polarization propagator theory of excitation energies and response properties
    • Gradient techniques for the random phase approximation and its perturbative extensions
    • Analysis of effective electron density differences pertaining to excitation

Selected Publications

Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, A. V.; Ortiz, J. V. “Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules and Nucleotide Fragments.” Adv. Quantum Chem. 2011, 62, 105.

Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. “Electron-Propagator and Coupled-Cluster Calculations on the Photoelectron Spectra of Thiouracil and Dithiouracil Anions.” J. Chem. Phys. 2011, 134, 074305.

Hahn, D. K.; RaghuVeer, K.; Ortiz, J. V. “Simulant Molecules with Trivalent or Pentavalent Phosphorus Atoms: Bond Dissociation Energies and Other Thermodynamic and Structural Properties from Quantum Chemical Models.” J. Phys. Chem. 2011, 115, 8532.

Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, A. V.; Ortiz, J. V. “Ab initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments.” Ann. Rev. Comput. Chem. 2010, 6, 79.

Canuto, S.; Coutinho, K.; Cabral, B.  J.  C.;  Zakrzewski, V. G.; Ortiz, J. V. “Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion.” J. Chem. Phys. 2010, 132, 214507.