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

Binding Energy of D^- and D^0 Centers Confined by Spherical Quantum Dots

We study a negative donor center, a neutral donor in a spherical Gaussian potential quantum dot by using the matrix diagonalization of Hamiltonian within the effective-mass approximation. We calculate the energy E（ D^-） as functions of Gaussian potential size and depth, the same calculations as performed with the parabolic approximation. The dependence of the ground state of the neutral shallow donor and the negatively charged donor on the dot size and the potential depth is investigated.