Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System
The results of ab initio calculations of the adiabatic potential energy surfaces for the proton-bound [FHF]- system at different F-F distances have been rationalized in the framework of the vibronic theory. It is shown that the instability of the symmetric D∞h structure at increased F∙∙∙F distances...
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| Format: | Article |
| Language: | English |
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Academy of Sciences of Moldova, Institute of Chemistry
2021-07-01
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| Series: | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| Subjects: | |
| Online Access: |
http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold_10.19261cjm.2021.834-Gorinchoy.pdf
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| _version_ | 1818741052063875072 |
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| author | Natalia Gorinchoy Iolanta Balan Victor Polinger Isaak Bersuker |
| author_facet | Natalia Gorinchoy Iolanta Balan Victor Polinger Isaak Bersuker |
| author_sort | Natalia Gorinchoy |
| collection | DOAJ |
| description | The results of ab initio calculations of the adiabatic potential energy surfaces for the proton-bound [FHF]- system at different F-F distances have been rationalized in the framework of the vibronic theory. It is shown that the instability of the symmetric D∞h structure at increased F∙∙∙F distances and the proton displacement to one of the fluorine atoms is due to the pseudo Jahn–Teller mixing of the ground 1Σg electronic state with the lowest excited state of 1Σu symmetry through the asymmetric σu vibrational mode. |
| first_indexed | 2024-12-18T01:50:29Z |
| format | Article |
| id | doaj.art-623019b61990454994bef63c17636d8e |
| institution | Directory Open Access Journal |
| issn | 1857-1727 2345-1688 |
| language | English |
| last_indexed | 2024-12-18T01:50:29Z |
| publishDate | 2021-07-01 |
| publisher | Academy of Sciences of Moldova, Institute of Chemistry |
| record_format | Article |
| series | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| spelling | doaj.art-623019b61990454994bef63c17636d8e2022-12-21T21:25:03ZengAcademy of Sciences of Moldova, Institute of ChemistryChemistry Journal of Moldova: General, Industrial and Ecological Chemistry1857-17272345-16882021-07-0116111512010.19261/cjm.2021.834834Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-SystemNatalia Gorinchoy0Iolanta Balan1Victor Polinger2Isaak Bersuker3 Institute of Chemistry, 3, Academiei str., Chisinau MD-2028, Republic of Moldova Institute of Chemistry, 3, Academiei str., Chisinau MD-2028, Republic of Moldova University of Washington, 109, Bagley Hall Box 351700 Seattle, WA 98195-1700, USA Institute of Chemistry, 3, Academiei str., Chisinau MD-2028, Republic of Moldova The results of ab initio calculations of the adiabatic potential energy surfaces for the proton-bound [FHF]- system at different F-F distances have been rationalized in the framework of the vibronic theory. It is shown that the instability of the symmetric D∞h structure at increased F∙∙∙F distances and the proton displacement to one of the fluorine atoms is due to the pseudo Jahn–Teller mixing of the ground 1Σg electronic state with the lowest excited state of 1Σu symmetry through the asymmetric σu vibrational mode. http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold_10.19261cjm.2021.834-Gorinchoy.pdf proton transferhydrogen bondpseudo jahn-teller effectpotential energy surfacebifluoride anion |
| spellingShingle | Natalia Gorinchoy Iolanta Balan Victor Polinger Isaak Bersuker Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry proton transfer hydrogen bond pseudo jahn-teller effect potential energy surface bifluoride anion |
| title | Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System |
| title_full | Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System |
| title_fullStr | Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System |
| title_full_unstemmed | Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System |
| title_short | Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System |
| title_sort | pseudo jahn teller origin of the proton transfer energy barrier in the hydrogen bonded fhf system |
| topic | proton transfer hydrogen bond pseudo jahn-teller effect potential energy surface bifluoride anion |
| url |
http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold_10.19261cjm.2021.834-Gorinchoy.pdf
|
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