【摘 要】
：
采用密度泛函方法(B3P86)对Fe2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe2中有8个未配对电子,这些电子空间分布不同和自
【机 构】
：
四川大学原子分子物理研究所,中物院流体物理研究所冲击波物理与爆轰物理实验室,井冈山师范学院,Institute of Atomic and Molecular Physics
【基金项目】
：
国家自然科学基金;高等学校博士学科点专项科研项目
论文部分内容阅读
采用密度泛函方法(B3P86)对Fe2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使Fe2能量最低.计算结果表明,Fe2分子的基态是9∑+g,并非7△u,进而表明Fe2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10-2aJ/nm2、-37.1751×103 aJ/nm3和98.7596×104 aJ/nm4;光谱数据ωexe、Be、αe分别为0.3522、0.03450.4963×10-4 cm-1;离解能为3.5522 eV,平衡键长为0.2137 nm,振动频率为292.914 cm-1;并得到了Murrel-Sorbie函数.
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