First-principles molecular spectroscopy
Description
Method development for the solution of the nuclear Schrödinger equation using variational and grid techniques.
Keywords
rotation-vibration motion, discrete variable representation, DOPI, GENIUSH, Fortran
Selected articles
G. Czakó, T. Furtenbacher, A. G. Császár, and V. Szalay, Mol. Phys. 102, 2411 (2004).
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E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, J. Chem. Phys. 127, 084102 (2007).
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E. Mátyus, G. Czakó, and A. G. Császár, J. Chem. Phys. 130, 134112 (2009).
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C. Fábri, E. Mátyus, A. G. Császár, J. Chem. Phys 134, 074105 (2011).
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Computation of quantum reaction rate coefficients
Description
Method development for the quantum chemical computation of reaction rates, state-to-state transition probabilities using …
Keywords
flux operator, reactive scattering, GENIUSH, Fortran
Spectroscopic networks
Description
Use of graph theory for the interpretation of high-resolution molecular spectra and linelists.
Keywords
graph theory, database management, MARVEL, C++
Selected articles
A. G. Császár and T. Furtenbacher, J. Mol. Spectrosc. 266, 99 (2011). Read in PDF