分子轨道成键能的计算［Ⅰ］──部分小分子分子轨道成键能的计算结果

CALCULATION OF THE MOLECULAR ORBITAL BONDING ENERGIES[Ⅰ]──THE CALCULATION RESULTS FOR THE MOLECULAR ORBITAL BONDING ENERGIES OF SOME SMALL MOLECULES

计算了ＣＯ、ＣＯ２、ＣＯ、ＮＯ、ＮＯ２、ＮＯ等分子轨道成键能，分析了成键性质，解释了双原子分子的ＰＥＳ谱．

n the previous papers, the concept of bonding energy is proposed and used as the criterion of the bond character of molecular orbital and the strength of chemical bond between atoms in a molecule. On the basis of the works, the molecular orbital bonding energies of some small molecules were calculated and the their bond characters were illustrated here. It is shown that the conclusion are in agreement with the those known and the experimental PES of some diatomic molecules are explained well.