Огляд спектрів C60S
We present the review on infrared and Raman spectra of C60S which have been calculated byvMohd Yunus & Rashid Nizam through the Hartree–Fock method. They found four isomers:bclosed [6,6]C60S, open [6,6]C60S, closed [5,6]C60S, and open [5,6]C60S. The simulated spectrabwere calculated in [13,...
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| Дата: | 2022 |
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| Мова: | English |
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Publishing house "Academperiodika"
2022
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| Назва журналу: | Ukrainian Journal of Physics |
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ujp2-article-20194992022-12-21T08:41:07Z Review on C60S Spectra Огляд спектрів C60S Yunus, M. Nizam, R. Hartree–Fock method infrared spectra Raman spectra C60S ATOMIC AND MOLECULAR SPECTRA метод Хартрi–Фока iнфрачервонi спектри раманiвськi спектри C60S We present the review on infrared and Raman spectra of C60S which have been calculated byvMohd Yunus & Rashid Nizam through the Hartree–Fock method. They found four isomers:bclosed [6,6]C60S, open [6,6]C60S, closed [5,6]C60S, and open [5,6]C60S. The simulated spectrabwere calculated in [13, 14] for closed [5,6]C60S and closed [6,6]C60S isomers, but Hartree–Fockbmethod did not converge for open [5,6]C60S and open [6,6]C60S isomers. The computed spectrum is divided into fourbranges of frequencies for C60S; these are as follows: 0–600 cm-1,600–800 cm-1, 800–1200 cm-1, and 1200–1650 cm-1. The results are analyzed in each range separately. The strong intense lines are revealed in closed [6,6]C60S, rather than in the closed [5,6]C60S isomer for both Raman and IR spectra. The energy barriers equal to 233.2 kJ · mol-1 and 1.2 kJ · mol-1 are obtained in [13, 14] for the conversion of closed [6,6]C60S isomer to open [5,6]C60S isomer. The values of 82.0 kJ · mol-1 and 150.5 kJ · mol-1 are given in [13, 14] for the inverse conversion from open [5,6]C60S to closed [6,6]C60S isomer. Зроблено огляд результатiв наших розрахункiв iнфрачервоних та раманiвських спектрiв для C60S, виконаних з використанням методу Хартрi–Фока. Розглянуто чотири iзомери: закритий [6,6]C60S, вiдкритий [6,6]C60S, закритий [5,6]C60S та вiдкритий [5,6]C60S. Спектри було розраховано в [13, 14] для закритих iзомерiв [5,6]C60S та [6,6]C60S. Зауважимо, що метод Хартрi–Фока не є збiжним для вiдкритих iзомерiв [5,6]C60S та [6,6]C60S. В кожному розрахованому спектрi розглянуто чотири областi частот: 0–600 см-1, 600–800 см-1, 800–1200 см-1 та 1200–1650 см-1, якi проаналiзовано окремо. Виявлено iнтенсивнi лiнiї для закритого iзомера [6,6]C60S, а не для закритого iзомера [5,6]C60S, як в раманiвських, так i в iнфрачервоних спектрах. В [13, 14] розраховано енергетичнi бар’єри, що дорiвнюють 233,2 кДж · моль-1 та 1,2 кДж · моль-1 для переходу закритого [6,6]C60S у вiдкритий [5,6]C60S iзомер. Значення 82,0 кДж · моль-1 i 150,5 кДж · моль-1 отриманi для зворотного переходу вiдкритого iзомера [5,6]C60S в закритий [6,6]C60S. Publishing house "Academperiodika" 2022-12-21 Article Article Original Research Article (peer-reviewed) Оригінальна дослідницька стаття (з незалежним рецензуванням) application/pdf https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019499 10.15407/ujpe67.9.653 Ukrainian Journal of Physics; Vol. 67 No. 9 (2022); 653 Український фізичний журнал; Том 67 № 9 (2022); 653 2071-0194 2071-0186 10.15407/ujpe67.9 en https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019499/2900 Copyright (c) 2022 Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine |
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Ukrainian Journal of Physics |
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| datestamp_date |
2022-12-21T08:41:07Z |
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OJS |
| language |
English |
| topic |
метод Хартрi–Фока iнфрачервонi спектри раманiвськi спектри C60S |
| spellingShingle |
метод Хартрi–Фока iнфрачервонi спектри раманiвськi спектри C60S Yunus, M. Nizam, R. Огляд спектрів C60S |
| topic_facet |
Hartree–Fock method infrared spectra Raman spectra C60S ATOMIC AND MOLECULAR SPECTRA метод Хартрi–Фока iнфрачервонi спектри раманiвськi спектри C60S |
| format |
Article |
| author |
Yunus, M. Nizam, R. |
| author_facet |
Yunus, M. Nizam, R. |
| author_sort |
Yunus, M. |
| title |
Огляд спектрів C60S |
| title_short |
Огляд спектрів C60S |
| title_full |
Огляд спектрів C60S |
| title_fullStr |
Огляд спектрів C60S |
| title_full_unstemmed |
Огляд спектрів C60S |
| title_sort |
огляд спектрів c60s |
| title_alt |
Review on C60S Spectra |
| description |
We present the review on infrared and Raman spectra of C60S which have been calculated byvMohd Yunus & Rashid Nizam through the Hartree–Fock method. They found four isomers:bclosed [6,6]C60S, open [6,6]C60S, closed [5,6]C60S, and open [5,6]C60S. The simulated spectrabwere calculated in [13, 14] for closed [5,6]C60S and closed [6,6]C60S isomers, but Hartree–Fockbmethod did not converge for open [5,6]C60S and open [6,6]C60S isomers. The computed spectrum is divided into fourbranges of frequencies for C60S; these are as follows: 0–600 cm-1,600–800 cm-1, 800–1200 cm-1, and 1200–1650 cm-1. The results are analyzed in each range separately. The strong intense lines are revealed in closed [6,6]C60S, rather than in the closed [5,6]C60S isomer for both Raman and IR spectra. The energy barriers equal to 233.2 kJ · mol-1 and 1.2 kJ · mol-1 are obtained in [13, 14] for the conversion of closed [6,6]C60S isomer to open [5,6]C60S isomer. The values of 82.0 kJ · mol-1 and 150.5 kJ · mol-1 are given in [13, 14] for the inverse conversion from open [5,6]C60S to closed [6,6]C60S isomer. |
| publisher |
Publishing house "Academperiodika" |
| publishDate |
2022 |
| url |
https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019499 |
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AT yunusm reviewonc60sspectra AT nizamr reviewonc60sspectra AT yunusm oglâdspektrívc60s AT nizamr oglâdspektrívc60s |
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2025-10-02T01:16:42Z |
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2025-10-02T01:16:42Z |
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