Standard Article

Global Analytical Potential Energy Surfaces for High-resolution Molecular Spectroscopy and Reaction Dynamics

  1. Roberto Marquardt1,
  2. Martin Quack2

Published Online: 15 SEP 2011

DOI: 10.1002/9780470749593.hrs013

Handbook of High-resolution Spectroscopy

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. .

Author Information

  1. 1

    Université de Strasbourg, Laboratoire de Chimie Quantique, Institut de Chimie, UMR 7177 CNRS, Strasbourg, France

  2. 2

    ETH Zürich, Laboratorium für Physikalische Chemie, Zürich, Switzerland

Publication History

  1. Published Online: 15 SEP 2011

Abstract

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.

Keywords:

  • ab initio theory;
  • potential energy hypersurfaces;
  • overtone spectroscopy;
  • quantum dynamics;
  • wave packets;
  • CH4;
  • methane;
  • NH3;
  • ammonia;
  • H2O2;
  • hydrogen peroxide;
  • (HF)2;
  • hydrogen fluoride dimer;
  • isotopes;
  • Born–Oppenheimer approximation