Orientational Sampling Schemes Based on Four Dimensional Polytopes 英文参考文献.docVIP

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Orientational Sampling Schemes Based on Four Dimensional Polytopes 英文参考文献.doc

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Orientational Sampling Schemes Based on Four Dimensional Polytopes 英文参考文献

Symmetry2010,2,1423-1449;doi:10.3390/sym2031423 OPENACCESS symmetry ISSN2073-8994 /journal/symmetry Article OrientationalSamplingSchemesBasedonFourDimensional Polytopes SalvatoreMamone ,GiuseppePileio 1 1andMalcolmH.Levitt 1,? 1 SchoolofChemistry,UniversityofSouthampton,UniversityRoad,SouthamptonSO171BJ,UK; E-Mails:sm78@soton.ac.uk(S.M.);g.pileio@soton.ac.uk(G.P.) ? Authortowhomcorrespondenceshouldbeaddressed;E-Mail:mhl@soton.ac.uk. Received:4February2010;inrevisedform:27May2010/Accepted:30June2010/ Published:7July2010 Abstract: The vertices of regular four-dimensional polytopes are used to generate sets ofuniformlydistributedthree-dimensionalrotations,whichareprovidedastablesofEuler angles. Thesphericalmomentsoftheseorientationalsamplingschemesaretreatedusing grouptheory. Theorientationalsamplingsetsmaybeusedinthenumericalcomputationof solid-statenuclearmagneticresonancespectra,andinsphericaltensoranalysisprocedures. Keywords: polytope; polychora; group theory; Schl¨a?i symbols; powder averaging; orientationalsampling;solid-statenuclearmagneticresonance 1. Introduction Ingeneral, physicalpropertiesareanisotropic, meaningthattheydependontheorientationofthe objectofinterestinthree-dimensionalspace,de?nedwithrespecttoanexternalreferenceframe. For example,themagneticresonanceresponseofsolidsamplesdependsontheorientationofthemolecules withrespecttotheappliedmagnetic?eld[1,2]. Similarconsiderationsapplytomanyotherphysical quantitiesandspectroscopicproperties. Ifthephysicalsystemismacroscopicallyisotropic(forexample,a?nely-dividedpowderedsolid),all molecularorientationsareencounteredwithequalprobability.Thephysicalresponseofsuchsystemsis anaverageoverallmolecularorientations. Suppose that a computational method exists for estimating the value of a particular macroscopic observable for a single molecular orientation. To estimate the powder response, it is necessary to Symmetry2010,2 1424 average the results of such computations over a