EXPERIMENTAL AND THEORETICAL SPIN-DENSITIES IN 2 ALKYL NITROXIDES

被引：14

作者：

BORDEAUX, D

BOUCHERLE, JX

DELLEY, B

GILLON, B

RESSOUCHE, E

SCHWEIZER, J

机构：

[1] CEN,DRFMC,SPSMS,MDN,85X,F-38041 GRENOBLE,FRANCE

[2] UJFGI,SPECTROMETRIE PHYS LAB,F-38042 ST MARTIN DHERES,FRANCE

[3] PAUL SCHERRER INST,RCA LABS,CH-8048 ZURICH,SWITZERLAND

[4] CENS,LAB LEON BRILLOUIN,F-91191 GIF SUR YVETTE,FRANCE

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 1993年 / 48卷 / 1-2期

关键词：

NITROXIDE FREE RADICALS; POLARIZED-NEUTRON DIFFRACTION; SPIN DENSITY; UNRESTRICTED HARTREE-FOCK CALCULATIONS; LOCAL-SPIN-DENSITY CALCULATIONS;

D O I：

10.1515/zna-1993-1-226

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The spin density in the two alkyl nitroxide compounds 4-oxo- and 4-hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy (tempone and tempol) has been determined by polarised-neutron diffraction and compared to theoretical predictions obtained in both the Unrestricted Hartree-Fock and the Local Spin Density approaches.

引用

页码：117 / 119

页数：3

共 8 条

[1]

BORDEAUX D, 1991, MAGNETIC MOL MATER E, V198, P371

[2] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].