第三周期元素正常态原子的三参数解析波函数与能量的计算

ANALYTICAL THREE PARAMETERS WAVE FUNCTIONS FOR THE NORMAL STATE ATOMS OF THE THIRD PERIOD ELEMENTS AND CALCULATIONS OF ENERGY

提出了一组简单适用的三参数变分波函数,并对第三周期元素正常态原子进行了计算。采用变分法定出了解析波函数的最佳参数,对各原子的能量进行了系统的计算。结果表明,本文计算的原子的能量值都很接近用Hartrec-Fock自洽场方法和复杂的Watson波函数的计算值,且比李光伟等人提出的五参数波函数的能量计算值更好。

A set of variational wave functions that have three parameters were proposed. The normal state atoms of the third period elements were systematically calculated using the above wave functions. The best parameters of analytical wave functions were obtained by the variational methods, and the energy of every atom was systematically calculated. The results show that the energy values thus obtained are better than the calculated values given by Li G W et al. whose wave functions have five parameters.