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(1)討論了用自洽勢場多中心分子軌道法來處理H_2分子的一般方法。 (2)用僅含兩個參變數三中心分子軌道進行了具體計算,求得H_2分子的結合能為3.598eV,接近於Coulson用五個參變數的雙中心分子軌道所得的結果(3.603eV)。 (3)用不在原子核上的兩中心的分子軌道求得H_2分子的結合能為3.630 eV,此上述結果為好。並指出如用不同的α值和四個或四個以上中心的分子軌道,很有可能得到更好的結果。以上處理方法有可能推廣到比H_2更為複雜的分子。
(1) The general method for treating H 2 molecules by self-consistent potential field multi-center molecular orbital method is discussed. (2) The calculation of the H 2 molecule’s binding energy is 3.598 eV, which is close to the Coulson’s bi-center molecular orbit with five parameters (3.603 eV ). (3) Using the molecular orbital of the two centers not located on the nucleus, the binding energy of H 2 molecule is 3.630 eV, and the above result is good. And pointed out that using different alpha values and molecular orbits of four or more centers is likely to yield better results. The above treatment methods may be extended to more complex molecules than H_2.