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应用较为精确的半经验近似MNDO方法对乙酰丙酮分子结构进行了计算。对一些结构参数进行的能量计算表明,该分子形成非线性非对称的分子内氢键。甲基的旋转势垒很低。这种方法对于该分子的电离能、生成热、偶极矩、电荷分布和光谱等性质也得到了合理的结果。
The molecular structure of acetylacetone was calculated by using the semi-empirical approximate MNDO method. Energy calculations for some of the structural parameters show that the molecule forms a non-linear and asymmetric intramolecular hydrogen bond. Methyl rotary barrier is very low. This method is also reasonable for the ionization energy, heat generation, dipole moment, charge distribution, and spectral properties of the molecule.