I'm trying to calculate the spectroscopic parameters for Mn2+ doped ZnAl2O4 such as B, Dq, etc. For this, and to solve the Tanabe Sugano matrix, I need to compute the Trees correction coefficient ( alpha). Now, the authors Y. Yu, X. Li (Materials Research Bulletin 73 (2016) 96–101 the file attached) say that the value has been determined as 76cm-1. I checked the origins of this coefficient (ANJANI K. MEHRA , The Journal of Chemical Physics 48.10 (1968): 4384-4386) and haven't been able to figure out how this value is computed.
Besides, since Yu and Li's paper is also on Mn2+ doped ZnAl2O4, I'd like to know if I can use the same value for alpha or can it vary? If it can vary, what are the steps to follow to calculate this value from the spectroscopic data that I have?
Dear Samvit Menon, you can get the Trees parameter from the best fit of your observed tfansitions, using a ligand field program. Best suited for this is the program AOMX, developed by Heribert Adamsky and co-workers. If you are intersted we can supply you with the program.
For the calculation of free-ion parameters by D. Curie et al 1974, J. Chem. Phys., Vol.61, 3048-3062, they got the values of alpha and beta for Mn2+ to be 72 and -127 cm^-1, respectively. For Mn2+ doped in any hosts, there were some values obtained from fitting to the observed spectra but almost no ab initio calculations done before (as far as I know).
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