中文摘要：

用B样条技术计算H2＋杂质半导体量子点激发态能级.计算结果显示：当两核距离D较小时,激发态能级E对两核距离D的变化很敏感;当两核距离D较大时,E——D曲线上升变缓,激发态能级对D的变化敏感度下降.基态1sσg和激发态2pσu2pπu3dσg3dπg所有E——R曲线随R的增大快速下降,量子尺寸效应显著.通常情况下,D越大,E——R曲线越高.但2pσu的E——R曲线很奇怪,曲线之间出现交叉现象.

英文摘要：

Excited state energies for H＋ i with B-spline technology. The calculated resul quantum dot excited state energies E are sensi both nucleus D becomes larger, the quantum The curves E R for the energies of grou quickly with quantum dot R increasing, the E- R become higher with larger D, but the large region of R. mpurmes semte ts show： When tive to distance dot excited stat onductor the d of th e e nd state lsag and quantum size effec curves E R of Ista quantum dot have been calculated nce of both nucleus D is small , the e two nucleus D; when the nergies E are not sensitive to excited state pau2pTr.3dag3dn ts are very clear. Normally, distance of D clearly. gd the ecrease curves 2pau are strange, and cross each other at