Publication Highlights
The most important publications with a brief description of their significance PD Dr. Georg Mellau
1. G. Ch. Mellau, A. A. Kyuberis, O. L. Polyansky, N. Zobov, and R. W. Field
Saddle point localization of molecular wavefunctions
Scientific Reports 6, 33068 (2016)
“Transition state state” introduced: The bending states nearest to the saddle points of the effective, adiabatic-bend potentials for different stretch excitations idetified.
Shown for the first time that the molecular wavefunctions of the transition state eigenstates are localized at the transition state.
Discovered a new analytical model for the eigenvalues in a symmetric double minimum potential based on the correspondence principle - so far the single model for this fundamental case of the quantum mechanics.
2. G. Ch. Mellau
Complete experimental rovibrational eigenenergies of HCN up to 6880 cm-1 above the ground state
The Journal of Chemical Physics 134, 234303 (2011)
Prediction of the vibrational angular momentum dependent dip of the vibrational en- ergies for linear molecules as the vibrational excitation approaches the transition state
Eigenenergy as global quantum number for molecular system introduced
First complete eigenstate based description of a polyatomic molecular system up to 10000 cm−1 above the potential minimum (with HNC reported in J. Chem. Phys. 133, 164303)
3 .J. H. Baraban, P. B. Changala, G. Ch. Mellau, J. F. Stanton, A. J. Merer, and R. W. Field
Spectroscopic characterization of isomerization transition states
Science 350, 1338 (2015)
Extract the chemically relevant saddle point energy from spectroscopic data. The first spectroscopic description of a polyatomic transition state. Significant concepts and finding of this paper are based on results published in paper 2 of this list.
4. G. Ch. Mellau, V. Yu. Makhnev, I. E. Gordon, N. F. Zobov, J. Tennyson and O. L. Polyansky
An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database
Journal of Quantitative Spectroscopy & Radiative Transfer 270, 107666 (2021)
The most accurate (that have ever been published) purely quantum-theoretical calculation of the molecular spectrum for a polyatomic molecule with N > 20 electrons
5. G. Ch. Mellau
Rovibrational eigenenergy structure of the [H,C,N] molecular system
The Journal of Chemical Physics 134, 194302 (2011)
First complete rovibrational analysis of a polyatomic molecular system
The turnaround of the rotational eigenenergies: internal dynamic effect for highly excited vibra- tional momentum.
6. G. Ch. Mellau, B. P. Winnewisser and M. Winnewisser
Near infrared emission spectrum of HCN
Journal of Molecular Spectroscopy 249, 23-42 (2008) (Journal cover)
Key HOTGAME spectroscopy paper: New highly sensitive hot gas molecular experimental spec- troscopy setup (1000 times more sensitive than any hot molecular experiment reported so far) for the detection of the highly excited bending states of small molecules. All emission papers listed in the publication list (including those published before this paper and for which I am not the first or last author) are based entirely on the HOTGAME spectroscopy developed by me and presented here.