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High-accuracy water potential energy surface for the calculation of infrared spectra
Transition intensities for small molecules such as water and CO(2) can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy ab initio dipole moment surfaces and wave functions from spectros...
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| Publicado no: | Philos Trans A Math Phys Eng Sci |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society Publishing
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5805917/ https://ncbi.nlm.nih.gov/pubmed/29431677 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsta.2017.0149 |
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