VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE
The vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting of...
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| Format: | Article |
| Language: | English |
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Academy of Sciences of Moldova, Institute of Chemistry
2008-06-01
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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/Gorinchoy%20Vibronic.pdf |
| _version_ | 1818609820636282880 |
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| author | N. N. Gorinchoy I. Ya. Ogurtsov Ion Arsene |
| author_facet | N. N. Gorinchoy I. Ya. Ogurtsov Ion Arsene |
| author_sort | N. N. Gorinchoy |
| collection | DOAJ |
| description | The vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting of the ab initio calculated adiabatic potential in the vicinity of the high-symmetry nuclear configurations to its analytical expression. It was shown that the equilibrium “skewed” anticline shape of the C2 symmetry can be realized in two ways: D¥h ® C2v® C2 or D¥h ® C2h® C2 with the decreasing of the adiabatic potential energy at every step. |
| first_indexed | 2024-12-16T15:04:37Z |
| format | Article |
| id | doaj.art-549db5755f32444eae70217a99d2e100 |
| institution | Directory Open Access Journal |
| issn | 1857-1727 2345-1688 |
| language | English |
| last_indexed | 2024-12-16T15:04:37Z |
| publishDate | 2008-06-01 |
| 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-549db5755f32444eae70217a99d2e1002022-12-21T22:27:11ZengAcademy of Sciences of Moldova, Institute of ChemistryChemistry Journal of Moldova: General, Industrial and Ecological Chemistry1857-17272345-16882008-06-0131105111VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULEN. N. Gorinchoy0I. Ya. Ogurtsov 1 Ion Arsene2Institute of Chemistry, Academy of Sciences of Moldova, Republic of MoldovaInstitute of Chemistry, Academy of Sciences of Moldova, Republic of MoldovaInstitute of Chemistry, Academy of Sciences of Moldova, Republic of MoldovaThe vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting of the ab initio calculated adiabatic potential in the vicinity of the high-symmetry nuclear configurations to its analytical expression. It was shown that the equilibrium “skewed” anticline shape of the C2 symmetry can be realized in two ways: D¥h ® C2v® C2 or D¥h ® C2h® C2 with the decreasing of the adiabatic potential energy at every step.http://www.cjm.asm.md/sites/default/files/article_files/Gorinchoy%20Vibronic.pdfhydrogen peroxideelectronic structurepseudo Jahn-Teller effect |
| spellingShingle | N. N. Gorinchoy I. Ya. Ogurtsov Ion Arsene VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry hydrogen peroxide electronic structure pseudo Jahn-Teller effect |
| title | VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE |
| title_full | VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE |
| title_fullStr | VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE |
| title_full_unstemmed | VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE |
| title_short | VIBRONIC ORIGIN OF THE “SKEWED” ANTICLINE CONFIGURATION OF THE HYDROGEN PEROXIDE MOLECULE |
| title_sort | vibronic origin of the skewed anticline configuration of the hydrogen peroxide molecule |
| topic | hydrogen peroxide electronic structure pseudo Jahn-Teller effect |
| url | http://www.cjm.asm.md/sites/default/files/article_files/Gorinchoy%20Vibronic.pdf |
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