同核多原子分子的偶极矩探究

简介了臭氧分子的结构。用CNDO/2法计算了臭氧分子的键矩及偶极矩。结果表明:臭氧分子的偶极矩及O-O键的键矩不为零,这说明同核多原子分子及其共价键确实可能存在着极性,得出了与实验一致的结论,并对结果进行了理论分析。给出了用对称性判断分子是否存在偶极矩和从理论上计算分子偶极矩的一般方法。

The Quest of Dipole Moment of the Homonuclear Multiple Atom Molecule

In this paper,The structure of ozone molecule is introduced concisely. The bond moment and dipole moment of ozone molecule are computed by using complete neglecting differential overlap, The results show that the dipole moment of ozone molecule and the bond moment of O-O are not zero. This shows it is possible that there is polarity in homonuclear multiple atom molecule and covalent bond. The result is in accordance with what has been shown in experiment. At the same time,we amalyse the result theoretically,Furthermore it gives a general method of judging the dipole moment of molecule by symmetry and calculating the dipole moment of molecule theoretically.