email: kaldor@tau.ac.il Voice: 972-3-6408590 Fax: 972-3-6428273 Building: Ornstein Room: 424 More information about the Kaldor group... |

- Relativistic quantum chemistry: The structure, spectrum and chemistry of heavy atoms and molecules containing them is strongly modified by relativistic effects. Thus, the level structure of the gold atom is significantly different from that of copper and silver, and its molecules show different properties due to relativity (the bond length of AuH is reduced by 15% and its binding energy increased by 60% because of relativistic effects). Powerful methods were developed and gave highly accurate results for heavy atoms and molecules. These methods were then applied to superheavy elements (Z>100), and predicted interesting new features of such elements, including the finding that the rare gas eka-radon (element 118) will have a positive electron affinity).
- Coupled cluster methods: These are the most accurate methods for calculating electron correlation. The Fock-space method was implemented to a variety of atomic and molecular systems, yielding reliable values for such properties as transition energies (ionization potentials, electron affinities, excitation energies), dissociation energies, and potential energy surfaces.
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U. Kaldor,"The Fock Space Coupled Cluster Method: Theory and Application", Theor. Chim. Acta 80, 427 (1991). S. Roszak, U. Kaldor, D. A. Chapman, and J. J. Kaufman, "Ab Initio Multireference Configuration Interaction and Coupled Cluster Studies of Potential Surfaces for Proton Transfer in (H _{3}N---H---OH_{2})^{+},
J. Phys. Chem. 96, 2123 (1992).E. Eliav, U. Kaldor, and Y. Ishikawa, "The Open Shell Relativistic Coupled Cluster Method with Dirac-Fock-Breit Wave Functions: Energies of the Gold Atom and its Cation", Phys. Rev. A 49, 1724 (1994). U. Kaldor, "The Cl ^{-}NH_{3},
Cl^{-}H_{2}O, F^{-}NH_{3} and
F^{-}H_{2}O Clusters and Their Photoelectron
Spectra", Z. Phys. D 31, 279 (1994).U. Kaldor and B. A. Hess, "Relativistic All-Electron Coupled-Cluster Calculations on the Gold Atom and Gold Hydride in the Framework of the Douglas-Kroll Transformation", Chem. Phys. Letters 230, 1 (1994). E. Eliav, U. Kaldor, P. Schwerdtfeger, B. A. Hess, and Y. Ishikawa, "The Ground State Electron Configuration of Element 111", Phys. Rev. Letters 73, 3203 (1994). E. Eliav, U. Kaldor, and Y. Ishikawa, "The Ground State Electron Configuration of Rutherfordium - Role of Dynamic Correlation", Phys. Rev. Letters 74, 1079 (1995). U. Kaldor, "Molecular Potentials and Relativistic Effects", Few-Body Systems Suppl. 8, 68 (1995). E. Eliav, U. Kaldor, Y. Ishikawa, and P. Pyykko, "Element 118: the First Rare Gas with an Electron Affinity ", Phys. Rev. Letters 77, 5350 (1996). M. Roeselova, G. Jacoby, U. Kaldor, and P. Jungwirth, "Relaxation of Solvated Chlorine Anion in Small Water Clusters upon Electron Photodetachment: The Three Lowest Potential Energy Surfaces of the Cl...H _{2}O Complex",
Chem. Phys. Lett. 293, 309 (1998).A. Landau, E. Eliav, and U. Kaldor, "Intermediate Hamiltonian Fock-Space Coupled-Cluster Method", Chem. Phys. Lett. 313, 399 (1999). B. A. Hess and U. Kaldor, "Relativistic All-Electron Coupled-Cluster Calculations on Au _{2} in the Framework of the
Douglas-Kroll Transformation", J. Chem. Phys. 112, 1809
(2000). |