Direct quantum chemistry
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Direct quantum chemistry covers a set of quantum chemical methods not using the Born-Oppenheimer representation.[1] Direct quantum chemistry considers the motion of the nuclei and the electrons on the same time scales. The method therefore considers the molecular Hamiltonian as a whole without trying to solve separately the Schrödinger equation associated to the electronic molecular Hamiltonian. Though the method is non-adiabatic it is distinguishable from most non-adiabatic methods for treating the molecular dynamics, which typically use the Born-Oppenheimer representation, but become non-adiabatic by considering vibronic coupling explicitly.
Direct quantum chemistry is applied in the modelling of high-speed atomic collisions (keV energies and above),[2]: 325, 339 where the nuclear motion may be comparable or faster than the electronic motion.
The group of Yngve Öhrn in Gainesville, Florida, has been a pioneer in this field. He applied the method to the collision between two hydrogen atoms.
References
[edit]- ^ Öhrn, Yngve; Deumens, Erik (2005). "Dynamical, time-dependent view of molecular theory". Theory and Applications of Computational Chemistry: The First Forty Years: 9–40. doi:10.1016/B978-044451719-7/50045-7. ISBN 9780080456249.
- ^ Öhrn, Yngve; Deumens, Erik (August 2002). "Electron Nuclear Dynamics". Advances in Chemical Physics. 124: 323–353. doi:10.1002/0471433462.ch6. ISBN 9780471438175.
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