Ab initio molecular orbital studies of the positive muon and muonium in 4-arylmethyleneamino-TEMPO derivatives

被引：3

作者：

Briere, TM ^{[1
]}

Jeong, J

Das, TP

Ohira, S

Nagamine, K

机构：

[1] KEK, Inst Mat Struct Sci, Meson Sci Lab, Tsukuba, Ibaraki 3050801, Japan

[2] SUNY Albany, Dept Phys, Albany, NY 12222 USA

[3] RIKEN, Muon Sci Lab, Wako, Saitama 3510198, Japan

[4] Univ Tokyo, Grad Sch Sci, Dept Phys, Bunkyo Ku, Tokyo 1138654, Japan

来源：

PHYSICA B-CONDENSED MATTER | 2000年 / 289卷

基金：

日本学术振兴会;

关键词：

4-arylmethyleneamino-2,2,6,6-tetramethylpiperidin-1-yloxyl radical; TEMPO; organic ferromagnet;

D O I：

10.1016/S0921-4526(00)00311-2

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The muon and muonium bonding sites of the 4-arylmethyleneamino-2,2,6,6-tetramethylpiperidin-1-yloxyl radical crystals with aryl groups consisting of biphenyl and 4-pyridyl were studied via ab initio Hartree-Fock theory. The hyperfine fields, including both intramolecular and intermolecular interactions, were calculated at the sites of interest and compared to zero field mu SR results. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：128 / 131

页数：4

共 13 条

[1] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (02) :664-675

[2] ELECTRIC FIELD GRADIENTS IN IONIC CRYSTALS .1. NUCLEAR QUADRUPOLE COUPLING CONSTANTS [J].

BERSOHN, R .

JOURNAL OF CHEMICAL PHYSICS, 1958, 29 (02) :326-333

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[4]

Frisch M. J., 2016, Gaussian, V16

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[6] AN ORGANIC FERROMAGNET WITH A T-C OF 0.4 K - 4-(P-PHENYLBENZYLIDENEAMINO)-2,2,6,6-TETRAMETHYLPIPERIDIN-1-OXYL [J].

ISHIDA, T ;

TSUBOI, H ;

NOGAMI, T ;

YOSHIKAWA, H ;

YASUI, M ;

IWASAKI, F ;

IWAMURA, H ;

TAKEDA, N ;

ISHIKAWA, M .

CHEMISTRY LETTERS, 1994, (05) :919-922

[7] Proposed mechanism of ferromagnetic interaction of organic ferromagnets: 4-(Arylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyls and related compounds [J].

Nogami, T ;

Ishida, T ;

Yasui, M ;

Iwasaki, F ;

Takeda, N ;

Ishikawa, M ;

Kawakami, T ;

Yamaguchi, K .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1996, 69 (07) :1841-1848

[8]

Nogami T, 1996, MOL CRYST LIQ CRYS A, V278, pA97

[9]

NOGAMI T, UNPUB

[10]

OHIRA S, UNPUB

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