Hans Jørgen Aagaard Jensen Associate Professor    Address: Department of Chemistry, University of Southern Denmark,  Campusvej 55, DK-5230 Odense M  Phone: +45 6550 1000 ext. 2512  Direct phone: +45 6550 2512  Fax: +45 6615 8780  E-mail: hjj@chem.sdu.dk Location on Campus: Ø9-503b-1

Curriculum vitae:

Born September 6, 1955. Nationality: Danish.

Education:

(1) Mathematical student exam. (~ High school diploma) from Grindsted Gymnasium, DK, 1974.
(2) Cand.scient. in theoretical chemistry with minor in physics from Aarhus University, DK, 1980.
(3) Dr.scient. degree (~ "British D.Sc.") from Aarhus University, DK, 1989.

Professional Record:

1980-1983 Post doc., Quantum Theory Project, University of Florida, USA.
1983-1985 Fellowship, Department of Chemistry, Aarhus University, Denmark.
1985-1991 Senior fellowships, Department of Chemistry, Aarhus University, Denmark.
1991-1995 Adjunkt (~assistant professor), Department of Chemistry, Odense University, Denmark.
1995-pres. Lektor (~associate professor), Department of Chemistry, University of Southern Denmark, Odense.

Memberships:

The Danish Chemical Society.

Teaching:

Teaching: Theoretical chemistry (KK01, KKP62; bachelor, master's and Ph.D. projects).
Physical chemistry (no courses p.t.).

Research Area:

Theoretical Chemistry

Research Interests:

Computer models for electronic structure effects on molecular properties, both development of new models and application of existing models. Electronic structure theory is the branch of quantum chemistry, where you investigate how the distribution of the electrons in a molecule contributes to specific properties of that molecule. Examples of properties are equilibrium geometries, vibrational structure (IR and Raman spectroscopy), NMR and ESR spectroscopy, non-linear electric and magnetic properties, electronic spectra (UV spectroscopy).

Currently I am particularly interested in derivation of theory and development of new computer models which can describe the electronic structure in molecules with heavy atoms and in heavy atoms the velocity of the fastest electrons approach the speed of light, and it is therefore necessary to base your models on the special theory of relativity to get a good description of molecules with heavy atoms. (The fastest electrons in an atom have a velocity of approx. Z/137 times the speed of light, where Z is the nuclear charge, if you treat it non-relativistically. Thus, for example for gold, Z=79, the speed of the fastest electron is predicted to be more than half the speed of light and it is clearly necessary to consider relativistic effects). Applications of these new models. The new developments are implemented in the Dirac program package.

Further developments of the non-relativistic quantum chemistry package Dalton, of which I am one of the principal authors.

Some Recent Papers:

1. H.J.Aa. Jensen, "Electron correlation in molecules using direct second order MCSCF", in Relativistic and Electron Correlation Effects in Molecules and Solids (Ed. G.L.Malli, Plenum, New York, 1994), 179-206.
2. K.V. Mikkelsen, A. Cesar, H. Ågren, H.J.Aa.Jensen, "Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation", J.Chem.Phys. 103 (1995) 9010-9023.
3. H.J.Aa. Jensen, K.G. Dyall, T. Saue, and K. Fægri, Jr., "Relativistic four-component multiconfigurational self-consistent-field theory for Molecules: Formalism", J.Chem.Phys. 104 (1996) 4083-4097.
4. M.J.Packer, E.K. Dalskov, T. Enevoldsen, H.J.Aa. Jensen, and J. Oddershede, "A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphtalene". J.Chem.Phys. 105 (1996) 5886-5900.
5. S. Kirpekar, H.J.Aa. Jensen, and J. Oddershede, "Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH₄ (X=C, Si, Ge, and Sn)", Theor. Chim. Acta 95 (1997) 35-47.

16 July 2007, chem-WEB-secr