Re: [Ifeffit] to use scattering path in different model or to construct a new model which is the combination of different simple compound

1 Jul 2014

      Dear Pro Bruce,

  Thanks very much  for your advise,and I have finded the example of U biomass fit by a combination of two standard.I have two question:

1 In the example,multiplet scattering path comes from two model respectively,if use path from different model in different shell's fit,there is risk of ignore important multiple path across models.Should construct a cluster ,run feff to ensure?

2 I have confusion of the relationship pf N between single path and multiple path,for example I think U-Oe-C U-Oe-Pshould be 1 2 respectively,instead 2 4 in paper.

sincerely,

zhanfei

-----原始邮件-----
发件人: "Ravel, Bruce" 
发送时间: 2014年6月30日 星期一
收件人: "XAFS Analysis using Ifeffit" 
抄送:
主题: Re: [Ifeffit] to use scattering path in different model or to construct a new model which is the combination of different simple compound

Chances,

You should read this paper by Shelly Kelly: http://dx.doi.org/10.1016/S0016-7037(02)00947-X

It shows an example that is, I think, similar to your question.  She fits an unknown by combining paths from different FEFF calculations.

B

On June 29, 2014, at 2:19PM, ZHAN Fei wrote:

Dear all,

  I have a confusion.For instance,when I want to fit a simple which has  Pt-O,Pt-S,Pt-N,Pt-Pt cordination shell;when can not find a compound with all same shell or can not find one with all suitable bond length,can I use different scattering path from different model to fit diffferent shell? and if do so atom may in different pot in feff ,are the phase and amplitude still transformable?  Other choice is to use path-like object in demeter to construcr a more suitable distance scattering path,or construct a new cluster model according to several cif files, myself,which proticol is feasible or better ?

sincerely

zhanfei