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

Journal Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779
Output data Year: 2005, Volume: 46, Number: 2, Pages: 195-203 Pages count : 9 DOI: 10.1007/s10947-006-0031-3
Tags "broken symmetry" solutions, Annihilation of spin multiplets, Anomalous 〈Ŝ 2〉 values, UHF wave function
Authors 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
Affiliations
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

Funding (3)

1 Russian Foundation for Basic Research 02-03-32088
2 Russian Foundation for Basic Research 03-03-32169
3 Президиум РАН

Abstract: 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.
Cite: 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 ANCAN OpenAlex
Original: 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
Dates:
Submitted: Apr 13, 2004
Published print: Mar 1, 2005
Identifiers:
Web of science: WOS:000237701800001
Scopus: 2-s2.0-33745002473
Elibrary: 13485365
Chemical Abstracts: 2006:545255
Chemical Abstracts (print): 145:70359
OpenAlex: W2331482804
Citing:
DB Citing
Web of science 7
Scopus 7
Elibrary 7
OpenAlex 7
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