Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizabil...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-10-01
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| Series: | Micromachines |
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| Online Access: | https://www.mdpi.com/2072-666X/12/10/1212 |
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| author | Pouya Partovi-Azar Thomas D. Kühne |
| author_facet | Pouya Partovi-Azar Thomas D. Kühne |
| author_sort | Pouya Partovi-Azar |
| collection | DOAJ |
| description | We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of <i>partial</i> Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks. |
| first_indexed | 2024-03-10T06:23:19Z |
| format | Article |
| id | doaj.art-b9fdd0376b9840ce954d7180d844e499 |
| institution | Directory Open Access Journal |
| issn | 2072-666X |
| language | English |
| last_indexed | 2024-03-10T06:23:19Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Micromachines |
| spelling | doaj.art-b9fdd0376b9840ce954d7180d844e4992023-11-22T19:11:36ZengMDPI AGMicromachines2072-666X2021-10-011210121210.3390/mi12101212Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas PhasePouya Partovi-Azar0Thomas D. Kühne1Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Von-Danckelmann-Platz 4, D-06120 Halle (Saale), GermanyDynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, GermanyWe demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of <i>partial</i> Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.https://www.mdpi.com/2072-666X/12/10/1212Raman spectrscopymaximally localized Wannier functionsdensity functional theoryCar-Parrinello molecular dynamics |
| spellingShingle | Pouya Partovi-Azar Thomas D. Kühne Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase Micromachines Raman spectrscopy maximally localized Wannier functions density functional theory Car-Parrinello molecular dynamics |
| title | Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase |
| title_full | Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase |
| title_fullStr | Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase |
| title_full_unstemmed | Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase |
| title_short | Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase |
| title_sort | full assignment of ab initio raman spectra at finite temperatures using wannier polarizabilities application to cyclohexane molecule in gas phase |
| topic | Raman spectrscopy maximally localized Wannier functions density functional theory Car-Parrinello molecular dynamics |
| url | https://www.mdpi.com/2072-666X/12/10/1212 |
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