Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives †
Vibrations affect molecular optoelectronic properties, even at zero kelvin. Accounting for these effects using computational modelling is costly, as it requires many calculations at geometries distorted from equilibrium. Here, we propose a low-cost method for identifying vibrations most strongly cou...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2024
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| _version_ | 1811139862972071936 |
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| author | Schröder, LA Anderson, HL Rončević, I |
| author_facet | Schröder, LA Anderson, HL Rončević, I |
| author_sort | Schröder, LA |
| collection | OXFORD |
| description | Vibrations affect molecular optoelectronic properties, even at zero kelvin. Accounting for these effects using computational modelling is costly, as it requires many calculations at geometries distorted from equilibrium. Here, we propose a low-cost method for identifying vibrations most strongly coupled to the electronic structure, based on using orbital energy derivatives as a diagnostic. |
| first_indexed | 2024-09-25T04:12:50Z |
| format | Journal article |
| id | oxford-uuid:da34006d-f10a-49a1-842d-8839b450e91c |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-09-25T04:12:50Z |
| publishDate | 2024 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:da34006d-f10a-49a1-842d-8839b450e91c2024-07-02T20:05:13ZEvaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives †Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:da34006d-f10a-49a1-842d-8839b450e91cEnglishJisc Publications RouterRoyal Society of Chemistry2024Schröder, LAAnderson, HLRončević, IVibrations affect molecular optoelectronic properties, even at zero kelvin. Accounting for these effects using computational modelling is costly, as it requires many calculations at geometries distorted from equilibrium. Here, we propose a low-cost method for identifying vibrations most strongly coupled to the electronic structure, based on using orbital energy derivatives as a diagnostic. |
| spellingShingle | Schröder, LA Anderson, HL Rončević, I Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| title | Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| title_full | Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| title_fullStr | Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| title_full_unstemmed | Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| title_short | Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| title_sort | evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives † |
| work_keys_str_mv | AT schroderla evaluatingtheinteractionsbetweenvibrationalmodesandelectronictransitionsusingfrontierorbitalenergyderivatives AT andersonhl evaluatingtheinteractionsbetweenvibrationalmodesandelectronictransitionsusingfrontierorbitalenergyderivatives AT roncevici evaluatingtheinteractionsbetweenvibrationalmodesandelectronictransitionsusingfrontierorbitalenergyderivatives |