thank you Xavier for your replay As you know Mossbauer parameters vary with temperature my Mossbauer parameters are measured at room temperature. how can we relate this measure (at room temperature) to the calculated value at (0k).
for example : my material is paramagnetic at room temperature, antiferromagnetic at low temperature < 30K. my measure is at room temperature, so my calculation will be for antiferro. case. i'm lost at this stage😩 Regards A Date: Wed, 17 Jul 2013 09:57:19 +0200 From: xavier.rocquefe...@cnrs-imn.fr To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] temperature influence on EFGs calculations Which temperature effect do you want to consider? Indeed, the effect of temperature on the atomic structure is usually the more important one for EFGs... Thus one way to consider the temperature effect on these properties is simply to consider different atomic structures refined for different temperatures (volume expansion...). Best Regards Xavier Le 7/17/2013 9:44 AM, abdel Mar.. a écrit : Dear Wien2k users is there a way to include the temperature effetc in the calculation of the Mossbauer parameters ( EFGs, RTO). may be with in case.in2?: with switching to TEMP with a fixed value? TEMP 0000 (GAUSS, ROOT, TEMP, TETRA, ALL eval) Best regards A _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html