Ab initio-based PES extrapolated using transferable atom–atom potentials, and predicted MW spectrum of the Ar–O2(X3Σg−) complex
| Autor: | F. R. W. McCourt, Fedor Y. Naumkin |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Chemistry
Scattering Transferability Spectrum (functional analysis) Biophysics Ab initio Condensed Matter Physics Potential energy symbols.namesake Physics::Space Physics Potential energy surface Atom Physics::Atomic and Molecular Clusters symbols Astrophysics::Solar and Stellar Astrophysics Physics::Atomic Physics Physical and Theoretical Chemistry van der Waals force Atomic physics Molecular Biology |
| Zdroj: | Molecular Physics. 102:37-45 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268970310001637944 |
| Popis: | A high-level ab initio-based ground-state Ar–O2 potential energy surface has been obtained and employed to predict the microwave (MW) spectrum of the Ar–O2 van der Waals complex. Transferability of the atom–atom components of the total interaction has been explored by extrapolating the original ab initio potential energy surface via accurate ArO and ArN potentials deduced from the rotational parameters of the Ar–NO and Ar–N2 Van der Waals complexes. The extrapolated Ar–O2 potential energy surface has then been tested by comparison with experimental Ar–O2 scattering data. In addition, the extrapolated potential energy surfaces have been compared with other ab initio-derived and empirical atom–atom and atom–molecule potential energy surfaces in the literature. |
| Databáze: | OpenAIRE |
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