准球对称分子基态能量的计算

计算分子能量 ,一般都用分子的电子波函数 ,寻求较准确的分子波函数来计算分子能量方法有许多种 ,但都涉及多中心问题 ,计算量很大。在单中心球对称模型近似下 ,对一类对称性接近球的NH3、H2 O等分子的多中心问题简化为具有 10个电子的“X离子”(X =N ,O)的单中心问题 ,并利用多电子原子的自洽场 (SCF)理论及计算程序计算了NH3 分子基态总能量。结果比用SCF -MO法的计算更接近实验值

Calculating the Ground States Energies of the Molecules for Spherical Symmetry

The energy of molecule is generally calculated by using the waves of the molecule. There are many methods to calculate the energy of molecule,but all of them concern with multi-center problem and the calculating work is complicate and large.With using one-center spherical symmetry model,the multi-center problem,such as the molecule of NH 3 and H 2O,is simplified into one-center problem,such as ion of nitrogen and oxygen with 10 electrons. The energy of ground state of NH 3 was calculated with self-consistent field theory applied to atoms.The results are better than the SCF-Mo method in comparison with the experimental data.