Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase
| العنوان: | Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase |
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| المؤلفون: | Filippo Lipparini, Vincenzo Barone, Chiara Cappelli, Julien Bloino |
| المساهمون: | Cappelli, Chiara, Bloino, J., Lipparini, F., Barone, Vincenzo |
| المصدر: | The journal of physical chemistry letters 3 (2012): 1766–1773. doi:10.1021/jz3006139 info:cnr-pdr/source/autori:Cappelli, Chiara; Bloino, Julien; Lipparini, Filippo; Barone, Vincenzo/titolo:Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase/doi:10.1021%2Fjz3006139/rivista:The journal of physical chemistry letters/anno:2012/pagina_da:1766/pagina_a:1773/intervallo_pagine:1766–1773/volume:3 |
| سنة النشر: | 2015 |
| مصطلحات موضوعية: | vibrational optical activity, Chemistry, Anharmonicity, Phase (waves), Ab initio, solvent effects, Polarizable continuum model, Spectral line, chiroptical spectroscopy, Vibrational circular dichroism, polarizable continuum model, General Materials Science, Physical and Theoretical Chemistry, Perturbation theory, Solvent effects, Atomic physics, Physics::Chemical Physics |
| الوصف: | The first implementation and calculation of anharmonic VCD rotational strengths for solvated systems is reported. Our approach, rooted in the polarizable continuum model (PCM) and in the second-order vibrational perturbation theory (VPT2), permits not only correction for anharmonicity in the signals associated with fundamental transitions but also calculation of rotational strengths of overtones and combination bands. This allows for a more physically consistent comparison between experiment and calculations together with the calculation of spectral regions dominated by anharmonic effects. The developed model is applied to a few test cases, and the computational outcomes are directly compared with experimental data. |
| تدمد: | 1948-7185 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4965dd3b2247864263cb16b81b646baTest https://pubmed.ncbi.nlm.nih.gov/26291857Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....d4965dd3b2247864263cb16b81b646ba |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19487185 |
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