键函数法与Be_2体系的稳定性——Ⅰ.Be_2的基态  

Bond Function Method and the Stability of Be_2——Ⅰ. The Ground State of Be_2

作　　者：梁国明[1] 顾健德[1] 田安民[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《化学学报》1995年第10期961-965,共5页Acta Chimica Sinica

基　　金：高等学校博士学科点专项基金;国家自然科学基金资助项目

摘　　要：采用价电子全CI(FCI)方法对Be_2的基态(X^1∑_g^+)进行了研究,仔细考察了键函数在弱键体系计算中的作用.对引入键函数的不同方式分别按Boys方法计算了基组重叠误差(BSSE).键函数的运用使得Be_2基态性质的计算结果大为改善.研究结果表明键函数方法在相互作用能小的体系的计算中十分可取.The ground state (X1∑g+) of beryllium dimer was investigated within the frozen-core approximation at the full CI level with the basis set containing bond functions (BFs). The role of the BFs in the calculation was examined in detail. In each case, the BSSE was also evaluated according to Boys and Bernardi. The improved results for the X1∑g+ of beryllium dimer show that the BFs method is a good alternative approach in the calculation of the molecules containing shallow potential well.

关 键 词：键函数 铍簇合物 FCI 

分 类 号：O614.21[理学—无机化学] O641.121[理学—化学]