Splitting of the d N Atomic States in Icosahedral 3d Metal Endofullerenes M@C60 Научная публикация
| Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Вых. Данные | Год: 2005, Том: 46, Номер: 5, Страницы: 771-782 Страниц : 12 DOI: 10.1007/s10947-006-0200-4 | ||||
| Ключевые слова | Icosahedral symmetry, Integral invariants theory, Mn@C 60, ROHF, Splitting of the d N atomic states | ||||
| Авторы |
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| Организации |
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Информация о финансировании (3)
| 1 | Российский фонд фундаментальных исследований | 03-03-32169 |
| 2 | Региональный общественный Фонд содействия отечественной науке | |
| 3 | Совет по грантам Президента Российской Федерации | НШ-2298.2003.3 |
Реферат:
Group-theoretical and quantum-chemical investigations of the spectrum of low-lying excited states have been performed by the ROHF and FCI-RAS (Full CI in Restricted Active Space) methods for 3d metal endofullerenes (MEFs) M@C60 (M =Mn, Cr, and Fe) in different charged states. The major purpose of this study is quantum-chemical verification of the anomalous (“non-Bethe’s”) character of splitting of the d N atomic states in an electrostatic field with icosahedral symmetry, predicted previously within the theory of integral invariants theory. The interrelation between the integral invariants theory and the quantumchemical methods applied in this work is considered in detail. Our calculations suggest that the d N atomic states in the icosahedral field generated by fullerene C60 (I h ) on a metal atom (ion) remain non-split for different charged states of the metal and C60. Reasons for this phenomenon and other possible approaches to verification of the prediction are discussed. It is demonstrated that the d N states of the encapsulated metal are split in icosahedral 3d MEFs only under very strong compression of these structures.
Библиографическая ссылка:
Gorelik E.V.
, Plakhutin B.N.
Splitting of the d N Atomic States in Icosahedral 3d Metal Endofullerenes M@C60
Journal of Structural Chemistry. 2005. V.46. N5. P.771-782. DOI: 10.1007/s10947-006-0200-4 WOS Scopus РИНЦ CAPlusCA OpenAlex
Splitting of the d N Atomic States in Icosahedral 3d Metal Endofullerenes M@C60
Journal of Structural Chemistry. 2005. V.46. N5. P.771-782. DOI: 10.1007/s10947-006-0200-4 WOS Scopus РИНЦ CAPlusCA OpenAlex
Оригинальная:
Горелик Е.В.
, Плахутин Б.Н.
Расщепление атомных d N термов В 3d-металлэндофуллеренах M@C60 икосаэдрической симметрии
Журнал структурной химии. 2005. Т.46. №5. С.799-812. РИНЦ
Расщепление атомных d N термов В 3d-металлэндофуллеренах M@C60 икосаэдрической симметрии
Журнал структурной химии. 2005. Т.46. №5. С.799-812. РИНЦ
Даты:
| Поступила в редакцию: | 21 мар. 2005 г. |
| Опубликована в печати: | 1 сент. 2005 г. |
Идентификаторы БД:
| Web of science: | WOS:000240067400001 |
| Scopus: | 2-s2.0-33747042270 |
| РИНЦ: | 24940333 |
| Chemical Abstracts: | 2006:788610 |
| Chemical Abstracts (print): | 145:342752 |
| OpenAlex: | W2090146178 |