摘要
应用密度泛函理论B3LYP和B3P86等多种计算方法,采用6-311g(d,f)、6-311++g(d,p)、6-311++g(3df,3pd)和aug-cc-pvdz多种基组分别对BF、BCl分子结构进行几何优化,选用最优基组对BF和BCl分子的几何结构、光谱特性进行进一步计算.计算结果表明,BF和BCl分子平衡核间距分别为0.126 26 nm和0.171 54nm,谐振频率分别为1 410.44 cm-1和838.06 cm-1,BF、BCl分子的平衡间距与实验数据符合得很好.
The equilibrium structures of BF and BCl were calculated using B3 LYP and B3P86 many methods and6-311g（ d,f）,6-311＋＋g（ d,p）,6-311＋＋g（ 3df,3pd）,aug-cc-pvdz basis sets. Whole potential curve for the ground state of BF and BCl was further scanned using optimized method,the harmonic frequency and spectroscopy constants were calculated,the equilibrium structures were 0.126 26 nm and 0.17 154 nm,and the harmonic frequency were 1410.44 cm-1and 838.06 cm-1,which are in better agreement with the experimental data.
出处
《信阳师范学院学报（自然科学版）》
CAS
北大核心
2017年第4期543-547,共5页
Journal of Xinyang Normal University(Natural Science Edition)
基金
国家自然科学基金项目(11447154)
河南省高校科技创新人才项目(14HASTIT044)
河南省教育厅科学技术研究重点项目(14A140030
15A140032)
新乡学院"理论物理"重点学科建设资助
关键词
BF
BCL
分子结构
谐振频率
BF
BCl
molecular structure
harmonic frequency
