氯原子掺杂氙矩阵晶体的电子能态计算

Calculation of the Electronic States in CI Doped Xenon Solid

提出一种计算卤素掺杂在稀有气体矩阵晶体中的多原子体系电子态的半经验模型；并运用该模型计算出氯原子掺杂氙矩阵晶体的能态、波矢、势能面、跃迁偶极矩及跃迁辐射能量，计算值与测量值相符。计算表明氙晶体中存在Ｘｅ＿２￣+ＣＩ－准分子，在激光激励掺杂氯原子的氙矩阵晶体实验中观测到的荧光，是来源于其电子态跃迁辐射。

In order to calculate electronic states in halogen doped rare gas solid ,a semiempirical calculation method is presented Calculations are performed for Xe solid containing a Cl atom and this system's energy levels , wave function vector potential energy surfaces transition dipole moment and emission energy are acquired. lt is shown that the most stable ionic complex Xe+2Cl - molecule in Xe solid is responsible for experimentally observed emission. The results of the calculations are in general agreement with recent experiments .