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在CCSD/6-311++G(3df,3pd)的计算水平对X2H6(X=ⅢA族)的结合能和化学键进行了理论研究.结果表明,X2H6都具有与B2H6相似的几何结构,分子中存在两个共平面的三中心两电子氢桥键τM—H’—M.考虑了XH3单体结合成二聚体时的变形能和基组重叠误差(BSSE),B2H6,Al2H6,Ga2H6,In2H6和Tl2H6的结合能分别为167.7,150.6,106.5,97.4和79.3kJ/mol.桥氢原子(H’)具有比σ-氢原子(H)更负的原子极化张量电荷.X—H的键级为0.961.00,以共价性为主.而X—H的键级为0.400.47,以离子性为主(B2H6除外).在B2H6,Al2H6,Ga2H6,In2H6和Tl2H6中,X—H共价性百分比分别是96.3%,62.3%,70.2%,59.0%和68.6%,而X—H离子性百分比分别是47.9%,68.1%,62.9%,71.5%和69.4%.B2H6的主要共振结构是H+[B2H5]-(占37.22%),而其他二聚体的主要共振结构是XH3.XH3(占61.77%-69.75%).
Theoretical calculations of the binding energies and chemical bonds of X2H6 (X = IIIA) at CCSD / 6-311 ++ G (3df, 3pd) have shown that X2H6 has a similar geometry to that of B2H6 There are two co-planar three-center two-electron hydrogen bridge τM-H’-M. The deformation energy and base group overlap error (BSSE), B2H6, Al2H6, Ga2H6, In2H6 And T12H6, respectively, are 167.7, 150.6, 106.5, 97.4 and 79.3 kJ / mol, respectively. Bridge hydrogen atom (H ’) has a more negative polar polarizational tensor charge than σ-hydrogen atom The bond order is 0.961.00, which is mainly covalent, while the bond order of X-H is 0.400.47, which is dominated by ions (except for B2H6). Among B2H6, Al2H6, Ga2H6, In2H6 and Tl2H6, X -H covalent percentages were 96.3%, 62.3%, 70.2%, 59.0% and 68.6%, respectively, while the X-H ion percentages were 47.9%, 68.1%, 62.9%, 71.5% and 69.4% The major resonance structure is H + [B2H5] - (accounting for 37.22%), whereas the major resonance structure of the other dimers is XH3.XH3 (61.77% -69.75%).