“李时珍石”晶格振动光谱计算

“李时珍石”晶格振动光谱计算曾维杨，毛叔其，毛延哲（兰州大学物理系兰州７３００００）ＣａｌｃｕｌａｔｉｏｎｏｆＴｈｅＶｉｂｒａｔｉｏｎａｌＳｐｅｃｔｒｏｓｅｏｐｙｏｆＬｉｓｈｉｚｈｅｎｉｔｅ￥Ｗｅｉｙａｎｇ；Ｚｅｎｇｓｈｕｑｉ；ＭａｏａｎｄＹａｎｚｈ...

Calculation of The Vibrational Spectroseopy of Lishizhenite

Abstract Lishizhenite， a new deposit of Sulpheate， has the molecular formula ZnFe_2 （SO_4））_4814H_2O. The single arystal of this minenal shows light violet in corlur at room temperature， belongs to triclinic cystem with space group P1 and Z＝1． In this paper， a simple force constant model is applied to the vibra tions of the crystal． The caleulation has been focused on the lower frequencies of the vibrations by omitting the Hydrogen bond interactions in the crystal.This allows only 15 force constants involved， 9 of which are the internal inter-actions of the atomic groups （Zn-O，Fe-O，s-O）． The assingments of the Raman and infrared peaks of the compound are gaven based on the the calcula tion.