Computer simulation of magnetic resonance spectra employing homotopy

被引：8

作者：

Gates, KE ^{[1
]}

Griffin, M

Hanson, GR

Burrage, K

机构：

[1] Univ Queensland, Dept Math, St Lucia, Qld 4072, Australia

[2] Univ Queensland, Ctr Magnet Resonance, St Lucia, Qld 4072, Australia

来源：

JOURNAL OF MAGNETIC RESONANCE | 1998年 / 135卷 / 01期

基金：

澳大利亚研究理事会;

关键词：

electron paramagnetic resonance; computer simulation; homotopy; electron spin resonance;

D O I：

10.1006/jmre.1998.1575

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence transitions in the presence of energy level anticrossings and looping transitions. Herein we describe the application and implementation of homotopy to the analysis of continuous wave electron paramagnetic resonance spectra. The method can also be applied to electron nuclear double resonance, electron spin echo envelope modulation, solid-state nuclear magnetic resonance, and nuclear quadrupole resonance spectra. (C) 1998 Academic Press.

引用

页码：104 / 112

页数：9

共 35 条

[1]

Abragam A., 1970, ELECT PARAMAGNETIC R

[2] EPR characterization of the quintet state for a hydrocarbon tetraradical with two localized 1,3-cyclopentanediyl biradicals linked by meta-phenylene as a ferromagnetic coupler [J].

Adam, W ;

vanBarneveld, C ;

Bottle, SE ;

Engert, H ;

Hanson, GR ;

Harrer, HM ;

Heim, C ;

Nau, WM ;

Wang, DM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (16) :3974-3975

[3] METHODS FOR ANALYZING SPECTROSCOPIC LINE-SHAPES - NMR SOLID POWDER PATTERNS [J].

ALDERMAN, DW ;

SOLUM, MS ;

GRANT, DM .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (07) :3717-3725

[4]

ANDERSON E, 1992, LAPACK USERS GUIDE S

[5]

Belford R. L., 1979, EPR S 21 ROCK MOUNT

[6]

Bencini A.Gatteschi., 1990, EPR of Exchange Coupled Systems

[7] Synthetic, X-ray structure, electron paramagnetic resonance, and magnetic studies of the manganese(II) complex of 1-thia-4,7-diazacyclononane ([9]aneN(2)S) [J].

Gahan, LR ;

Grillo, VA ;

Hambley, TW ;

Hanson, GR ;

Hawkins, CJ ;

Proudfoot, EM ;

Moubaraki, B ;

Murray, KS ;

Wang, DM .

INORGANIC CHEMISTRY, 1996, 35 (04) :1039-1044

[8]

Golub GH, 2013, Matrix Computations, V4

[9] AN EFFICIENT GENERAL ALGORITHM FOR THE SIMULATION OF MAGNETIC-RESONANCE SPECTRA OF ORIENTATIONALLY DISORDERED SOLIDS [J].

GRIBNAU, MCM ;

VANTITS, JLC ;

REIJERSE, EJ .

JOURNAL OF MAGNETIC RESONANCE, 1990, 90 (03) :474-485

[10]

GRILLO V, 1995, INORG CHEM, V35, P3568

← 1 2 3 4 →