Semiclassical line broadening calculations using an ab initio potential. Application to NH 3 perturbed by argon
| Autor: | Christophe Daussy, Jérôme Loreau, M. Dhib, Hassen Aroui, C. Ayari |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Physics
Argon Ab initio Physique atomique et moléculaire chemistry.chemical_element Semiclassical physics Rotational–vibrational spectroscopy Quantum number Potential energy Atomic and Molecular Physics and Optics Physico-chimie générale Spectroscopie [électromagnétisme optique acoustique] chemistry Physics::Atomic and Molecular Clusters Vibrational bands NH3 and Argon and Pressure broadening Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Anisotropy Spectroscopy |
| Zdroj: | Journal of Molecular Spectroscopy, 318 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2015.09.011 |
| Popis: | The semiclassical formalism of Robert and Bonamy is used to calculate the linewidths of rovibrational transitions of ammonia in collision with argon. Two accurate ab initio potential energy surfaces (PES) have been applied to model the NH3-Ar interactions. In this work and contrary to our previous calculations, the transitions with ΔK = ±3n (n integer) have been introduced into the expressions of the differential collision cross section S(b). Comparisons with previous theoretical and experimental studies are reported. A detailed analysis of the contribution of the various anisotropic components of the PES shows that the induced ΔK = ±3 transitions play a crucial role. Calculations performed in the ν4 and ν1 vibrational bands of NH3 are in good agreement with the experimental data and correct dependences of the broadening coefficients with the rotational quantum numbers J and K are obtained. SCOPUS: ar.j info:eu-repo/semantics/published |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect