Ab initio Vibration-Rotation Spectroscopy
Editorial and Review
Keywords:Ammonia, Computational chemistry, Force fields, Reactive molecules, Spectroscopy
AbstractThis review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as well as variational calculations of vibrational levels, on the basis of highly accurate ab initio potential energy surfaces. Results are presented for three case studies involving difluorovinylidene, bismuthine, and ammonia, to illustrate current contributions from ab initio quantum chemistry to spectroscopic studies.
How to Cite
W. Thiel, Chimia 2004, 58, 276, DOI: 10.2533/000942904777677858.
Copyright (c) 2004 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.