新型氧分子O_4的理论计算研究

Electronic Structure of New Oxygen Molecule O_4

基于密度泛函理论的“自由团簇计算法”计算了实验上发现的新型氧分子O4的电子结构.计算了2种可能的空间结构——正方形和正四面体,分别得到了这2种结构的中性分子O4,正一价分子O+4和负一价分子O-4的基态电子结构,并根据能量最低原则确定了各自的结构参数,从而得到了O4分子2种结构的基态总能量、一价电离能及电子亲合势能.与氧原子、普通氧分子O2和臭氧分子O3的计算结果比较,显示O4分子可以以正方形结构或正四面体结构形式存在,其中正方形结构更有可能是O4分子的真实空间结构.

Based on the density functional theory,the electronic structure of the new molecule O_4 is obtained using free cluster calculation method.For two possible geometric structures,square and regular tetrahedron,the electronic structures of ground state and structure parameters of the O_4,O-_4 and O+_4 are calculated according to the principle of minimum energy.The total energies,ionization potentials and electron affinities of two geometric structures of O_4 are given.Compared with the calculated results of oxygen atom,molecules O_2 and O_3,it is found that both geometric structures of O_4 are possible,but the structure of square is more favorable.