Anomalous Values of〈Ŝ2 〉Before and After Annihilation of the First Spin Contaminant in UHF Wave Function | Sciact - CRIS-система Института катализа

Anomalous Values of〈Ŝ2 〉Before and After Annihilation of the First Spin Contaminant in UHF Wave Function Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2005, Том: 46, Номер: 2, Страницы: 195-203 Страниц : 9 DOI: 10.1007/s10947-006-0031-3

Ключевые слова

"broken symmetry" solutions, Annihilation of spin multiplets, Anomalous 〈Ŝ 2〉 values, UHF wave function

Авторы

Plakhutin B.N. ¹ , Gorelik E.V. ² , Breslavskaya N.N. ³ , Milov M.A. ¹ , Fokeyev A.A. ⁴ , Novikov A.V. ⁵ , Prokhorov T.E. ¹ , Polygalova N.E. ⁵ , Dolin S.P. ³ , Trakhtenberg L.I. ⁴

Организации

1	Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences
2	International Tomography Center, Siberian Division, Russian Academy of Sciences
3	Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
4	Karpov Research Physical-Chemical Institute
5	Novosibirsk State University

Информация о финансировании (3)

1	Российский фонд фундаментальных исследований	02-03-32088
2	Российский фонд фундаментальных исследований	03-03-32169
3	Президиум РАН

We present a number of molecular systems for which the average values 〈Ŝ2〉 before and after annihilation of the first spin contaminant in the wave function of the unrestricted Hartree-Fock method are anomalously large (they substantially exceed the expected value S (S + 1)). An example of such systems is N@C20, for the doublet state of which the 〈Ŝ2〉 values are equal to 4.2595 before and 13.1390 after annihilation, respectively (calculated by UHF/6-31G* method). We show that four, at the least, spin multiplets (S′ = S, S + 1, S + 2, S + 3) contribute comparatively to the wave function of such systems. The relations are derived allowing one to estimate the contributions of the highest multiplets basing on the average values of 〈Ŝ2〉 before and after annihilation of the first spin contaminant.

Plakhutin B.N. , Gorelik E.V. , Breslavskaya N.N. , Milov M.A. , Fokeyev A.A. , Novikov A.V. , Prokhorov T.E. , Polygalova N.E. , Dolin S.P. , Trakhtenberg L.I.
Anomalous Values of〈Ŝ2 〉Before and After Annihilation of the First Spin Contaminant in UHF Wave Function
Journal of Structural Chemistry. 2005. V.46. N2. P.195-203. DOI: 10.1007/s10947-006-0031-3 WOS Scopus РИНЦ CAPlusCA OpenAlex

Плахутин Б.Н. , Горелик Е.В. , Бреславская Н.Н. , Милов М.А. , Фокеев А.А. , Новиков А.В. , Прохоров Т.Е. , Полыгалова Н.Е. , Долин С.П. , Трахтенберг Л.И.
Аномальные значения <Ŝ2> до и после аннигиляции первой примесной компоненты в волновой функции НХФ
Журнал структурной химии. 2005. Т.46. №2. С.203-211. РИНЦ

Поступила в редакцию:	13 апр. 2004 г.
Опубликована в печати:	1 мар. 2005 г.

Web of science:	WOS:000237701800001
Scopus:	2-s2.0-33745002473
РИНЦ:	13485365
Chemical Abstracts:	2006:545255
Chemical Abstracts (print):	145:70359
OpenAlex:	W2331482804

БД	Цитирований
Web of science	7
Scopus	7
РИНЦ	7
OpenAlex	7