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Professor of Physical Chemistry
Department of Chemistry/ Physical Chemistry, Göteborg University
Email: nyman@
Research Interests:
Chemical Reactions:
The Computational Reaction Dynamics group focuses on Quantum Dynamics, with some bias towards polyatomic molecules. We perform quantum scattering calculations, time-independent and time-dependent including the use of time-dependent Hamiltonians and we also perform quasiclassical trajectory calculations. We are also users of ab initio packages so as to obtain energy points from which we can generate analytic potential energy surfaces.
Spectroscopy:
Absorption spectra of small molecules can be calculated by for instance using wavepackets. First an autocorrelation function is computed from which the absorption spectrum can be obtained by Fourier transformation. Here we have obtained beautiful spectra of CH2I2, OClO and O3.
Condensed Phase:
Jens Poulsen heads our efforts to treat condensed phase processes with an approximate inclusion of quantum effects using a Linearized Path Integral approach combined with a technique which allows anharmonic effects to be included while simulating several hundred
degrees of freedom.
Atmospheric Chemistry:
We have taken a particular interest in reactions which are important in the atmosphere, an example being the OH+CH4->H2O+CH3 reaction which is the main route for removing methane, an important greenhouse gas. Other reactions that we have studied include Cl+CH4->HCl+CH3, Br+CH4->HBr+CH3 and OH+HCl->Cl+H2O.
We collaborate with the Atmospheric Chemistry groups in Copenhagen and Oslo.
Interstellar Chemistry:
In recent years it has become clear that we live in a Molecular Universe. Molecules are important in interstellar regions and lately we have taken an interest in interstellar chemistry. Here quantum dynamical approaches can be particularly important as often cold and often non-thermal conditions apply whereby classical or statistical approaches may be less relevant.
We are part of the European Research Training Network called the Molecular Universe. Here astronomers and laboratory and theoretical astrophysicists and astrochemists collaborate.
Computational reaction dynamics interests in Göteborg:
· Erik Abrahamsson, doctoral student
· Stefan Andersson, research associate
· Magnus Gustafson, research associate
· Nikola Markovic, senior lecturer
· Sture Nordholm, professor
· Gunnar Nyman, professor
· Jens Poulsen, research associate
People who moved on:
· Hua-Gen Yu, Research Chemist, Brookhaven National Laboratory.
· Girts Barinovs, Post-doc, Leiden
Teaching:
I teach part of:
· Chemical Kinetics and Dynamics (3rd / 4th year course)
· Optical Spectroscopy (3rd / 4th year course)
· Classical Mechanics and Quantum Dynamics (graduate course)
· Physical Chemistry (2nd year course)
CV
Some links
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Projects
computational reaction dynamics
linearized path integral
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