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Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics
[Image: see text] Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussian approximation can captur...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561269/ https://www.ncbi.nlm.nih.gov/pubmed/37738161 http://dx.doi.org/10.1021/acs.jpca.3c04607 |