Group XXII.
Ab Initio Methods of Quantum Chemistry in Theoretical Studies of Molecular Properties
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Head of the group Prof. Michał Jaszuński e-mail: <michaljz@icho.edu.pl> |
Ph.D., 1973, Institute of Organic Chemistry PAS. Habilitation, 1984, Department of Chemistry, University of Warsaw. Professor, 2000 Post-doc and other long-term visits abroad: University of Strassbourg, 1975, University of Sheffield, 1981, and Texas A&M University, 1987. |
Research activity
Advanced methods of quantum chemistry are developed and used in the studies of molecular properties. Ab initio calculations including correlation effects have been performed for NMR shielding constants and spin-spin coupling constants, optical polarizabilities and hyperpolarizabilities and many other properties.
Selected scientific publications:
1. T. Helgaker, M. Jaszuński, K. Ruud, Full CI calculations of magnetic properties of the H2 molecule in the B1S+u state, Pol.J.Chem. 72 (1998) 1405
2. T. Helgaker, M. Jaszuński, K. Ruud, Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants, Chem. Rev. 99 (1999) 293
3. M. Jaszuński, W. Klopper, J. Noga, Explicitly correlated coupled cluster R12 calculations of the dipole polarizability of He2 , J. Chem. Phys. 113 (2000) 71
4. M. Pecul, H. Dodziuk, M. Jaszuński, O. Lukin, J. Leszczyński, Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane, Phys. Chem. Chem. Phys. 3 (2001) 1986
5. M. Jaszuński, A. Rizzo, P. Jørgensen, Coupled cluster calculation of dispersion contributions to interaction energies and polarizabilities, Theor. Chem. Acc. 106 (2001) 251
6. K. Hald, P. Jørgensen, J. Olsen, M. Jaszuński, An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule, J. Chem. Phys. 115 (2001) 671
7. S. Coriani, M. Pecul, A. Rizzo, P. Jørgensen, M. Jaszuński, Ab initio study of magnetochiral birefringence, J. Chem. Phys. 117 (2002) 6417
8. R. Moszynski, G. Łach, M. Jaszuński, B. Bussery-Honvault, Long-range relativistic interactions in the Cowan-Griffin approximation and their QED retardation. Application to helium, calcium, and cadmium dimers, Phys. Rev. A 68 (2003) 052706
9. W. Cencek, M. Jeziorska, R. Bukowski, M. Jaszuński, B. Jeziorski, K. Szalewicz, Helium dimer interaction energies from Gaussian geminal and orbital calculations, J. Phys. Chem. A 108 (2004) 3211
10. A. Antuek, K. Jackowski, M. Jaszuński, W. Makulski and M. Wilczek, Nuclear magnetic dipole moments from NMR spectra, Chem. Phys. Lett. 411 (2005) 111
11. T. Helgaker, O. B. Lutnaes, M. Jaszuński, Density-functional and coupled-cluster singles-and-doubles calculations of the nuclear shielding and indirect nuclear spin--spin coupling constants of o-benzyne, J. Chem. Theory Comp., 3 (2007) 86.
12. A. Antuek, M. Jaszuński, A. Rizzo, Ab initio study of interaction-induced NMR shielding constants in mixed rare-gas dimers, J. Chem. Phys. 126 (2007) 074303.
