J. V. Ortiz - Faculty - Chemistry & Biochemistry - AU COSAM

Auburn University

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	J. V. Ortiz Ruth W. Molette Professor and Chairman University of Florida, Ph.D. 1981 Harvard University, Postdoctoral Research Fellow 1981-1982 Cornell University, Postdoctoral Research Fellow, 1982-1983 Phone: (334) 844-4043 Web Page Research Link E mail
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 Benzo[a]pyrene and the Feynman-Dyson amplitudes for its lowest ionization energy.

Selected Publications: A. Guevara-García, A. Martínez* and J. V. Ortiz, Are Structures with Al-H Bonds Represented in the Photoelectron Spectrum of Al₃O₄H₂^-?, J. Chem. Phys. 124, 214304 (2006). Y. Dahnovsky* and J. V. Ortiz, Ab initio electron propagator theory of molecular wires: II. Multi-orbital terminal description, J. Chem. Phys.* 124, 144114 (2006). O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz, Electron Propagator Calculations Show that Alkyl Substituents Alter Porphyrin Ionization Energies, J. Am. Chem. Soc. 127, 8240-1 (2005). G. Seabra, I. G. Kaplan, V. G. Zakrzewski and J. V. Ortiz, Electron Propagator Theory Calculations of Molecular Photoionization Cross Sections: First Row Hydrides, J. Chem. Phys. 121, 4143-55 (2004). O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz, Electron Propagator Calculations on the Ionization Energies of Nucleic Acid Bases, Base-Water Complexes and Base Dimers in Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin, Vol. 2, 525-55, E. J. Brändas and E. S. Kryachko, eds., Kluwer, Dordrecht, 2003. J. V. Ortiz, A Double Rydberg Anion with a Hydrogen Bond and a Solvated Double Rydberg Anion: Interpretation of the Photoelectron Spectrum of N₂H₇^-, J. Chem. Phys. 117, 5748-56 (2002). A. M. Ferreira, G. Seabra, O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, Application and Testing of diagonal, Partial Third-Order Electron Propagator Approximations, in Quantum-Mechanical Prediction of Thermochemical Data, 131-60, J. Cioslowski, ed., Kluwer, Dordrecht, 2001. J. V. Ortiz, Energy Gradients and Effective Density Differences in Electron Propagator Theory, Journal of Chemical Physics 112, 56-68 (2000). J. V. Ortiz, Toward an Exact One-Electron Picture of Chemical Bonding, Advances in Quantum Chemistry 35, 33-52 (1999). J. V. Ortiz, The Electron Propagator Picture of Molecular Electronic Structure, Computational Chemistry: Reviews of Current Trends, Vol. 2, 1-61, J. Leszczynski, ed., World Scientific, Singapore, 1997.