水分子对硝酸根分子振动的影响  

Effect of Hydration on the Vibration of Nitrate Ions

作　　者：郜振宁[1] 元光[1] 徐顺福[1] 贾志君[1] 李春[1] 

机构地区：[1]中国海洋大学物理系,山东青岛266100

出　　处：《中国海洋大学学报（自然科学版）》2011年第12期104-108,共5页Periodical of Ocean University of China

基　　金：国家自然科学基金项目(41076057;60907007)资助

摘　　要：利用第一性原理计算硝酸根与1～3个水分子形成的水合物(NO3-.nH2O,n=1～3)的红外吸收谱,并与测量的硝酸钠水溶液的红外吸收谱进行了比较分析。计算结果表明硝酸根与水分子所形成的水合物具有多种稳定的结构,其中硝酸根与1个水分子结合的亚稳定结构,其硝酸根反对称伸缩振动的劈裂与硝酸钠水溶液中硝酸根的红外吸收谱结果一致,表明硝酸盐溶液中每一硝酸根与附近水分子的作用效果等效为NO3-.1H2O。The vibration of nitrate ion hydrated with 1~3 water molecules（NO-3·nH2O,n=1~3） was calculated using first principles,and the calculated vibrations were compared with the infrared absorption spectrum of the sodium nitrate solution.The calculation results show that there are several stable structures of the hydrate.Among these structures the antisymmetric stretching vibration of the NO-3·1H2O is in good agreement with the infrared absorption spectrum of the nitrate solution.These results indicate that the interaction between nitrate anion and water molecules is essentially equivalent to the structure NO-3·1H2O.

关 键 词：硝酸根 水合作用 第一性原理计算 红外吸收 

分 类 号：O433.4[机械工程—光学工程]