固氩零点振动能的量子理论计算

以包含20个氩原子,平衡间距分别为2.9,3.0,3.1的不同团簇为模型,用HartreeFock方法计算了氩晶体零点能的增量和原子偏离平衡位置位移间的关系,零点能和振动频率与晶体摩尔体积间的关系。结果表明:晶体中原子在其平衡位置附近的运动可近似为简谐振动;晶体摩尔体积越小,晶体的零点振动能和振动频率越大;晶体摩尔体积越大,晶体的零点振动能和振动频率越小。

Quantum calculation on zero point vibration energy of solid argon

The relationship between the increment of zero point energy and atomic displacement of deviating from the equilibrium position,and the relationship between zero point energy and vibration frequency versus molar volume of the crystal are calculated by using Hartree- Fock method combined with clusters model which include 20 argon atoms whose equilibrium spacing are 2. 9,3. 0,3. 1 respectively. The results show that the motion of atoms around equilibrium positions can be thought as approximate harmonic vibration. The smaller the molar volume of the crystal is,the greater of zero- point vibration energy and vibration frequency of crystal. The larger the molar volume of the crystal is,the less of crystal zero- point vibration energy and vibration frequency of crystal.