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采用密度泛函理论的B3LYP和PBE1PBE方法,对La~(0/1+/3+)与B_3O_3H_3的相互作用进行了研究。结果表明:B_3O_3H_3和La~(0/1+/3+)均可以形成稳定的复合物,并且La~(3+)-B_3O_3H_3的相互作用能最大,La+-B_3O_3H_3的相互作用能次之,La-B_3O_3H_3的相互作用能最小。自然振动理论(NRT)和自然键轨道(NBO)计算结果表明:B_3O_3H_3和La~(0/1+/3+)间的相互作用主要是共价键作用。由于La~(0/1+/3+)和B_3O_3H_3的相互作用,使得复合物中B-O键的wiberg键级相对于B_3O_3H_3中的减小了。在红外吸收光谱中,La~(0/1+/3+)-B_3O_3H_3复合物中B-H和B-O键的伸缩振动频率向低波数方向移动,即发生了红移。
The interaction between La ~ (0/1 + / 3 +) and B_3O_3H_3 was studied by density functional theory B3LYP and PBE1PBE methods. The results show that both B_3O_3H_3 and La ~ (0/1 + / 3 +) can form stable complexes, and the interaction energy of La ~ (3 +) - B_3O_3H_3 is the largest, followed by La + -B_3O_3H_3, La -B_3O_3H_3 interaction can be minimal. Natural vibration theory (NRT) and natural bond orbital (NBO) calculations show that the interaction between B_3O_3H_3 and La_ (0/1 + / 3 +) is mainly covalent. Due to the interaction of La ~ (0/1 + / 3 +) and B_3O_3H_3, the wiberg bond number of the B-O bond in the complex is decreased relative to that in B_3O_3H_3. In the infrared absorption spectrum, the stretching vibrational frequencies of B-H and B-O bonds in La ~ (0/1 + / 3 +) - B_3O_3H_3 complex move to the lower wavenumber direction,