Simulating electric field interactions with polar molecules using spectroscopic databases
Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose...
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| Abstract | Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH\(_3\) and NH\(_3\), and spontaneous emission data for optoelectrical Sisyphus cooling of H\(_2\)CO and CH\(_3\)Cl are discussed. |
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| AbstractList | Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH\(_3\) and NH\(_3\), and spontaneous emission data for optoelectrical Sisyphus cooling of H\(_2\)CO and CH\(_3\)Cl are discussed. Scientific Reports, 7, 45068 (2017) Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH$_3$ and NH$_3$, and spontaneous emission data for optoelectrical Sisyphus cooling of H$_2$CO and CH$_3$Cl are discussed. |
| Author | Yachmenev, Andrey Zak, Emil J Yurchenko, Sergei N Tennyson, Jonathan Owens, Alec Chubb, Katy L |
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| BackLink | https://doi.org/10.48550/arXiv.1705.08535$$DView paper in arXiv https://doi.org/10.1038/srep45068$$DView published paper (Access to full text may be restricted) |
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| DOI | 10.48550/arxiv.1705.08535 |
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| Snippet | Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol... Scientific Reports, 7, 45068 (2017) Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data... |
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| SubjectTerms | Computer simulation Electric fields Physics - Chemical Physics Polyatomic molecules Spectroscopy Spontaneous emission |
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| Title | Simulating electric field interactions with polar molecules using spectroscopic databases |
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