The Quantum Chemistry Group

Our research is carried out in two directions. Firstly, we work with method development and computer implementations of models to describe the electronic wave function of molecular systems. This is especially for the so-called multi-configurational wave functions, i.e. wave functions that can describe multiple electron configurations at the same time – important for the description of the chemical processes that break chemical bonds or to study the chemistry of excited molecules.

Furthermore, we are developing methods and computer algorithms to study non-adiabatic processes – chemical processes where the electron wave function is a sum of various multi-configurational states. Secondly, we examine and describe the non-adiabatic processes in molecular systems. In particular we are interested in and are studying chemical processes within chemiluminescence and bioluminescence – processes where a chemical reaction generates a product which emits light, such as of fireflies.

Generally, we are also interested in studying and describing photo-chemical and -physical processes. 

Research leader: Roland Lindh

Ongoing research

Studies of chemical luminescent and bioluminescent reactions 





 


Description of two electron integrals with tensor 






 



OpenMolcas

A computer program for the development of methods and calculations with multi-configurational wave function models.


Consortium for theoretical x-ray science

First-row transition metals form the active sites of many homogeneous, heterogeneous and biological catalysts. Development of better catalysts requires knowledge about electronic structure of the metal 3d orbitals involved in metal-ligand bonding and catalysis.

In collaboration with Theoretical Chemistry.