Density Functional Studies of Diatomic LaO to LuO
Density Functional Studies of Diatomic LaO to LuO
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DOI：
10.1007/s10876-007-0108-y
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发表时间：
2007-02
影响因子：
2.8
通讯作者：
Z. J. Wu;W. Guan;J. Meng;Z. Su
中科院分区：
文献类型：
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作者：
Z. J. Wu;W. Guan;J. Meng;Z. Su
用密度泛函方法研究了标题分子在中性、正、负电荷离子中的键距、振动频率、电子亲合能、电离势、离解能和偶极矩。为每个分子分配了基态电子态。结合模式进行了分析，并与现有的数据和整个系列进行了比较。发现除了离子成分外，金属s、d、f轨道与氧p轨道之间还形成了共价键。与众所周知的镧系收缩相反，对于中性和带电分子，从LaO到LuO的键距是不规则的。在5d轨道上观察到明显的布居现象。4f电子也参与CeO与NdO和TbO与TmO的化学键合。对于EuO、GdO、YbO和LuO，4f电子趋于局域化。中性分子和带电分子的自旋多重性是有规律的。与相应的中性分子相比，带电分子的自旋多重性可以通过-1（或对于TbO+，DyO+，YbO−和YbO+为+1）获得。
Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies and dipole moments of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method. Ground electronic state was assigned for each molecule. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides ionic component, covalent bonds are formed between the metal s, d and f orbitals and oxygen p orbitals. Contrary to the well known lanthanide contraction, the bond distance is not regular from LaO to LuO for both neutral and charged molecules. An obvious population at 5d orbital was observed through the lanthanide series. 4f electrons also participate the chemical bonding for CeO to NdO and TbO to TmO. For EuO, GdO, YbO and LuO, 4f electrons tend to be localized. The spin multiplicity is regular for neutral and charged molecules. The spin multiplicity of the charged molecules can be obtained by −1 (or +1 for TbO+, DyO+, YbO−and YbO+) compared with the corresponding neutral molecules.