计及电子相关能的XHn分子体系基态总能量

THE TOTAL ENERGIES OF GROUD STATE OF MOLECULES XH n INCLUDING ELETRONIC CORRELATION ENERGY

在单中心球对称模型近似下，将单中心的ＸＨｎ分子体系的基态总能量公式进行相关能修正，并把得到的理论公式编成程序，计算了ＸＨｎ（Ｘ＝Ｃ、Ｎ、Ｏ、Ｓｉ、Ｐ、Ｓ）分子基态总能量，其结果比用其它方法的计算结果更接近实验值，且计算量小。

On the one center spherical symmetry model electronic correlation energy is corrected,and the energies of ground state of molecules XH n(X=C、N、O、Si、P、S)are calculated.The results are more close to experimental values than SCF MO method's,It is obvioas that this treatment makes the approach to complicated multi center problem more effective.