采用计算化学分析三氧化二铬红外谱图  

Computational Chemistry Method for Analyzing Infrared Spectrum of Chromium Oxide

作　　者：邢波[1] 

机构地区：[1]北京市理化分析测试中心,北京100089

出　　处：《现代科学仪器》2013年第4期204-205,共2页Modern Scientific Instruments

摘　　要：通过对三氧化二铬红外谱图的计算,得出结论:三氧化二铬具有吸收红外光特性,属于中红外范围。另外,三氧化二铬中的Cr具有顺磁性。它只有9个振动方式。基本上是晶体状态。在9个振动方式中,有一种对应的红外吸收强度较大。说明:三氧化二铬的分子结构是由2个三角锥型所组成。2个相邻的振动方式之间存在时间间隔,且它们之间存在相互转化作用。Basing on calculations on the Infrared spectrum of chromium oxide,a conclusion is drawn as the follows：chromium oxide has the feature of absorbing medium Infrared light;in addition,Cr within chromium oxide is paramagnetic;total nine vibrational modes are given;among them,one can absorb Infrared light with the biggest strength;the molecule is a crystal;it shows the molecular shape is composed of two pyramids;there are time intervals between two neighboring vibrational modes;also they have conversion acts between each other.

关 键 词：计算化学 红外谱图 氧化物 顺磁性 

分 类 号：O614.611[理学—无机化学] O657.33[理学—化学]