氢负离子H^-关联能的Bsplines计算

B SPLINES CALCULATION OF CORRELATION ENERGYOF HYDROGENOUS ANION (H-)

对用Ｂｓｐｌｉｎｅｓ构造有限正交基矢集的方法进行了讨论，并计算了氢负离子Ｈ－的关联能，使得在合理的计算量范围内，总能量可以达到很高的精度，比常用的Ｓｌａｔｅｒ基计算结果提高了一个数量级。结果表明：Ｂｓｐｌｉｎｅｓ方法可以有效用于电子关联能的计算。

n this paper, we discuss the method to build finite orthogonal basis sets by using B splines and Calculate the correlation energy of Hydrogenous anion H-. To adopt this method, we can limit calculation amount in a reasonable rang and obtain the total energy with a rather high precision in this range. The precision of the results obtained is increased by one amount level by using this method than the Slater basis calculation method in common use. The results demonstrate B splines method can be used to calculate the electron correlation energy effectively.