锂原子(1s)23p组态能量的变分计算

摘要：当锂原子处于基态((1s)^2s组态)或第一激发态((1s)^2p组态)时，其能量可用变分法计算，如果用变分法计算锂原子第二激发态(1s)^23p组态能量，则需要注意两个问题：一是由于锂原子第二激发态((1s)^23p组态)的三个电子处于不同的壳层，不能采用单参数的方法，同时，由于3p电子较远离原子核，对1s电子的影响较小，也没有必要用计算第一激发态中的双参数方法；二是要保证锂原子(1s)^23p组态波函数与基态及第一激发态波函数的正交。基于以上两点，这里给出一种用变分法计算锂原子(1s)^23p组态能量的具体方法，计算过程直观，计算结果与实验值相当接近。

Variation Calculation for the Energy of Lithium Atom's (1s)23p Configuration

The Lithium atom's energy of the ground state ((1s)22s configuration) and the first excited state ((1s)22p configuration ) can be calculated by using the Variation method. If using the Variation method to calculate the Lithium atom's energy of the second excited state ((1s)23p configuration),there are two problems needing attention: the first is that the three electrons of the (1s)23p configuration of the Lithium atom are on the different case, so the single-parameter method can't be used at the same time, being far from the nuclear, the 3pelectron's influence on the 1selectron is very low, so the double-parameter method is too complicated; the second is that the orthogonality between the wave function of the (1s)23p configuration and the ground state or the first excited state should be assured. Basing on the two points, a concrete way of calculating the energy of the (1s)23p configuration by using the Variation method is given out. The process of the calculation is object. The result accords with experimental data.