Open AccessAb initio Vibration-Rotation Spectroscopy
Author(s) -
Walter Thiel
Publication year - 2004
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/000942904777677858
Subject(s) - anharmonicity , rotational–vibrational spectroscopy , ab initio , ab initio quantum chemistry methods , perturbation theory (quantum mechanics) , rotational spectroscopy , spectroscopy , physics , computational chemistry , vibration , atomic physics , chemistry , quantum mechanics , molecular physics , spectral line , molecule , excited state
This 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.