Global Analytical Potential Energy Surfaces for High-resolution Molecular Spectroscopy and Reaction Dynamics
Published Online: 15 SEP 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
Handbook of High-resolution Spectroscopy
How to Cite
Marquardt, R. and Quack, M. 2011. Global Analytical Potential Energy Surfaces for High-resolution Molecular Spectroscopy and Reaction Dynamics. Handbook of High-resolution Spectroscopy. .
- Published Online: 15 SEP 2011
Analytical representations of potential energy hypersurfaces for the nuclear motion in polyatomic molecules from ab initio theory and experiment are discussed in a general way. The qualification of potential hypersurface representations from ab initio theory regarding the description of experimental data from rovibrational high-resolution spectroscopy and chemical reaction kinetics is analyzed in more detail for a restricted group of molecules including methane, CH4, ammonia, NH3, H2O2, and (HF)2. Current methods for the derivation of analytical representations of potential energy surfaces as well as some applications are reviewed.
- ab initio theory;
- potential energy hypersurfaces;
- overtone spectroscopy;
- quantum dynamics;
- wave packets;
- hydrogen peroxide;
- hydrogen fluoride dimer;
- Born–Oppenheimer approximation