检索规则说明:AND代表“并且”;OR代表“或者”;NOT代表“不包含”;(注意必须大写,运算符两边需空一格)
检 索 范 例 :范例一: (K=图书馆学 OR K=情报学) AND A=范并思 范例二:J=计算机应用与软件 AND (U=C++ OR U=Basic) NOT M=Visual
机构地区:[1]井冈山学院物理系,吉安343009 [2]四川大学原子与分子物理研究所,成都610065
出 处:《化学学报》2005年第23期2126-2130,共5页Acta Chimica Sinica
基 金:国家自然科学基金(No.10376022);井冈山学院资助项目.
摘 要:使用SAC/SAC-CI和D95++,6-311++g,6-311++g**及D95(d)基组,分别对BF分子的基态X^1Σ^+、第一简并激发态A^1Π和第二激发态B^1Σ^+的平衡结构和谐振频率进行优化计算.对所有计算结果进行比较,得出6-311++g**基组为最优基组.运用6-311++g**基组和SAC方法对基态X^1Σ^+,SAC-CI方法对激发态A^1Π和B^1Σ^+进行单点能扫描计算,并用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的势能函数解析式,由得到的势能函数计算了与X^1Σ+,A^1Π和B^1Σ^+态相对应的光谱常数,结果与实验数据较为一致.Abstract The energies, equilibrium geometries and harmonic frequencies of the ground state X^1∑^+ , the first degenerate state A^1∏ and the second state B^1∑^+ of molecule BF have been calculated using the method Group Sum of Operators of SAC/SAC-CI with the basis sets D95 + +, 6-311 + +g, 6-311 + + g^** and D95(d). Comparing the four basis sets abovementioned, the conclusion was gained that the basis set 6-311 + +g^** was the most suitable for the energy calculation of molecule BF. The whole potential curves for these three electronic states were further scanned adopting SAC/6-311+ +g^** method for the ground state and SAC-CI/6-311+ +g^** method for the excited states, then a least square was fitted to Murrell-Sorbie function, and last the spectroscopy constants were calculated, which are in better agreement with the experimental data. It was believed that Murrell-Sorbie function form and SAC/SAC-CI method were suitable for not only the ground state, but also the low-lying excited states.
关 键 词:分子结构与势能函数 激发态 MURRELL-SORBIE函数
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在链接到云南高校图书馆文献保障联盟下载...
云南高校图书馆联盟文献共享服务平台 版权所有©
您的IP:216.73.216.70