硼氧链振动模式及其Raman活性研究  

Ab Initio Research of Characteristic Vibration Mode and Raman Activities of Borate Anion Chains

作　　者：张晓斌[1] 尤静林[1] 蒋国昌[1] 陈辉[1] 吴永全[1] 侯怀宇[1] 

机构地区：[1]上海大学上海市钢铁冶金新技术开发重点实验室,上海200072

出　　处：《光散射学报》2004年第4期313-319,共7页The Journal of Light Scattering

基　　金：国家自然科学基金资助项目(No.40203001;No.50334040和No.50472104)

摘　　要：作者选取硼酸盐多种链状结构的阴离子,使用从头计算(abinitio)的方法对这些阴离子的进行优化,最终得到它们的平衡构型,在这些结构中,BO3是组成链状结构的基本单元。结构单元中所有的BO3结构单元都参与了硼酸盐的链式弯曲共振的特征振动,该振动是一个共振耦合,它的Raman活性在所有的频率中最大,如果结构单元中的支链的位置相同,该振动的Raman活性与主链中硼原子的数目成正比。如果硼酸盐的链中存在支链,则该支链可能会影响它的第一、第二级近邻的结构单元,并且还会引起结构单元的Raman活性的下降。The equilibrium structures of various chains of borate anions were optimized by quantum chemical ab initio calculation. All planar units of BO_3 triangle, as building blocks of the chain of borate anions, plays the principal role in the bending vibration of the borate skeleton and vibrational coupling mechanism. Raman activity of the concerned bending vibration is in proportion to the number of boron of the main chain if they have equivalent branch conformation. Also the mentioned vibration has the most intense peak among all vibrational modes. Existing branch decreases the displacement of vibration of the first and second neighboring BO_3 units also decreases the Raman activities of the main borate anion chain.

关 键 词：RAMAN光谱 硼酸盐 从头计算 耦合振动 

分 类 号：O657.37[理学—分析化学]