INSTITUTE OF CHEMISTRY, EÖTVÖS UNIVERSITY

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). Read in PDF
E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, J. Chem. Phys. 127, 084102 (2007). Read in PDF
E. Mátyus, G. Czakó, and A. G. Császár, J. Chem. Phys. 130, 134112 (2009). Read in PDF
C. Fábri, E. Mátyus, A. G. Császár, J. Chem. Phys 134, 074105 (2011). Read in PDF

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