【摘要】 本文论述了Hellmann-Feynman力的ab initio计算的理论和公式,在前人工作的基础上依据LCAO-MO理论提出了分解电子力的公式.用我们编制的程序ABHF和多中心GTO基组计算H-F力,在HF的例子里达到了较高的准确度,作用于F核的净力是0.022575a.u.,作用于H核的净力是-0.057023a.u.,超过了用4-31G和6-31G等高级基组的计算结果,也超过了用Clementi的较精确的波函数（16STO）的计算结果,在LiF,F₂和H₂的例子里也取得了相同结果.在分子总能、偶极矩、Virial值的计算上,较单中心STO-3G基组有了全面改进.更多还原

【Abstract】 In the present investigation the theory and the formulae of the ab initio calculation of Hellmann-Feynman force are presented, the FORTRAN IV general program ABHF is made. On the basis of the works of others and the LOAO-MO theory, the formulae for analysis of the electronic force are proposed. The calculations of the H-F force obtained from the polycentral GTO basis set, which is given by us, and from the program ABHF are better than those obtained from the basis sets 4-31G and 6-31G, and from the Clementi’s wave function of the molecule HF(16 STO). The net force acting on the nucleus F is 0.022575 a. u. and on the nucleus H is -0.057023 a. u. in our calculations. The results of the calculations of the energy, dipole moment and virial value are improved.更多还原