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Analytic calculations of anharmonic infrared and Raman vibrational spectra
Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmo...
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| Vydáno v: | Phys Chem Chem Phys |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Royal Society of Chemistry
2016
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5063043/ https://ncbi.nlm.nih.gov/pubmed/26784673 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5cp06657c |
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