TY - JOUR T1 - Ab-initio Study of spectral absorption in (Py.H)3( FeCl4)2.Cl solution TT - مطالعه طیف جذب در محلول مولکول مغناطیسی P‏y.H)3( FeCl4)2.Cl) به روش ابتدا به ساکن JF - opsi JO - opsi VL - 21 IS - 0 UR - http://opsi.ir/article-1-632-en.html Y1 - 2015 SP - 1517 EP - 1520 KW - Density functional theory KW - Molecular magnet KW - Photo induced magnetism KW - Spectral absorption N2 - Study of optical properties in compounds with multifunctional properties is crucial due to their potential application in fabrication of optical devices as switches, sensors and memories. In this work we have chosen solution of (Py.H)3( FeCl4)2.Cl component in Acetonitrile and investigated the spectral absorption by density functional theory. The calculations demonstrate absorption in wavelength around 520 nm and 730 nm. This result well justifies photo induced magnetism which is reported in solution at 520 nm and room temperature. M3 ER -