Svein Saebø

Professor of Physical Chemistry

 
Svein Saebø Svein Saebø received his education at the University of Oslo and the University of Tromso, Norway. After completing graduate school at the University of Tromso in 1974, he had a temporary position in the Chemistry Department at the University of Oslo until 1981. He was a Postdoctoral Fellow at the University of Texas at Austin for 10 months in 1979-80 and spent two years as a Research Fellow at the Research School of Chemistry, Australian National University in 1981-83 and two years as a Research Associate at the University of Arkansas, Fayetteville, 1983-1985.
email:
telephone: (662) 325-7813
 

Research Interests

Computational chemistry is one of the hottest and fastest growing areas of chemistry. The main reason for this is the tremendous advances in computer technology, accompanied by a decline in price, we have witnessed over the past decades. Computational chemistry can now be used for studies of quite large molecular systems in all areas of chemistry.

Students in my research group can either take part in the development of new computational methods, or they can use existing software to study chemical problems. Accurate quantum mechanical methods have until recently been perceived as prohibitively expensive for large molecular systems. The reason for this is the high power-law dependency shared by all conventional methods for electron correlation. This steep scaling is also unphysical and it originates from the use of delocalized canonical orbitals. The only way the steep power-law dependency can be reduced is by utilizing the localized nature of the electronic structure by using localized molecular orbitals. We have been interested in this problem for more than two decades, and we have developed several new methods. All these methods exhibit low power-law scaling with the molecular size and they are applicable to large and interesting molecular systems. Work in this area is perfectly suited for students who have interests in mathematics in addition to chemistry and this work also involves computer programming.

Students can also choose to work on a computational study using existing quantum chemical computer programs. Students working in this area have often been, but not limited to, students who wish to complement their experimental studies carried out in another research group, with theoretical calculations. Studies in this area include determination of molecular structures, calculation of reaction profiles, and calculation of spectroscopic properties like electronic, rotational and vibrational spectra as well as NMR chemical shifts.

Publications 2002 - 2007

  1. "Structures and Stabilities of Clusters of Si12, Si18, and Si20 Containing Endohedral Charged and Neutral Atomic Species" Hossain, D.; Hagelberg, F., Pittman, C. U. Jr.; Saebo, S.; J. Phys. Chem. C. 2007 in press (published on-line September 2007).
  2. "Structures, Stabilities, and Electronic Properties of Endo- and Exohedral Complexes of T10–Polyhedral Oligomeric Silisesquioxane Cages" Hossain, D.; Pittman, C. U. Jr.; Saebo, S.; Hagelberg, F. J. Phys. Chem. C. 2007, 111, 6199-6206.
  3. "Ab Initio Studies of Push-Pull Systems", Rattananakin, P.; Pittman, C. U. Jr.; Saebo, S. Structural Chemistry 2007, 18, 399-407.
  4. "Accuracy and Efficiency of Atomic Basis Set Methods versus Plane Wave Calculations with Ultrasoft Pseudopotentials for DNA Base Molecules" Pulay, P.; Saebo, S.; Malagoli, M.; Baker, J. J. Comp. Chem. 2005, 26, 599-605.
  5. "Chiral Ligands Derived from Abrine 8. An Experimental and Theoretical Study of Free Ligand Conformational Preferences and the Addition of Diethylzinc to Benzaldehyde." Zhu, H. J.; Jiang J. X.; Saebo, S.; Pittman, C. U. Jr. J.Org. Chem. 2005, 70, 261-267.
  6. "Endohedral and Exohedral Complexes of Polyhedral Double Four-Membered Ring (D4R) Units with Atomic and Ionic Impurities" Park, S., S.; Xiao, C.; Hagelberg, F.; Hossain, D.; Pittman C. U. Jr.; Saebo, S., J. Phys. Chem. A. 2004, 108, 11260.
  7. "An Efficient Atomic Orbital Based Second-order Moller-Plesset gradient program" Saebo, S.; Baker, J.; Wolinski, K.; Pulay, P. J. Chem. Phys. 2004, 11423-31.
  8. "Theoretical Investigation of the C2H2B2 Potential Energy Surface.", Xu. H; Saebo, S.; Pittman, C. U. Jr., Struct. Chem. 2003, 14, 323.
  9. "Theoretical Investigation of the B2N2 Potential Energy Surface.", Xu, H.; Pittman, C. U. Jr.;. Saebo, S., J. Mol. Struct. THEOCHEM, 2003, 621, 233-44.
  10. "Ab Initio Studies of the C2H2BN Potential Energy Surface." Xu. H.; Saebo, S.; Pittman, C. U. Jr., J. Mol. Struct THEOCHEM, 2003, 621, 189-209.
  11. "Low-scaling Methods for Electron Correlation" Saebo, S. in Computational Chemistry. Review of Current Trends Vol 7, ed. Lecszsynski, J., 2002, p 63-87.