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使用双ξ+1d基集合,通过ab initio(SCF+CI)计算确定了离子HOSi~+和HSiO~+的平衡几何构型:HOSi~+d(H-O)=1.80a.u.,d(O-Si)=2.89a.u.,∠HOSi:180°;HSiO~+d(H-Si)=2.79a.u.,d(Si-O)=2.8da.u.,∠HSiO=180°.预测J=2←1转动跃迁频率值,对于HOSi~+为73.2GHz,对于HSiO~+为74.4GHz.偶极矩μ(HOSi~+)=0.02D,μ(HSiO~+)=6.48D.稳定异构体HOSi~+和亚稳异构体HSiO~+之问的能量差为65千卡/摩尔.还考察了它们在星际生成反应的放热性.
The equilibrium geometries of ions HOSi ~ + and HSiO ~ + were determined by ab initio (SCF + CI) calculations using the double ξ + 1d basis set: HOSi ~ + d (HO) = 1.80au, d (O-Si) = 2.89au, ∠HOSi: 180 °; HSiO ~ + d (H-Si) = 2.79au, d (Si-O) = 2.8da.u., ∠HSiO = 180 °. Predicting J = 2 ← 1 Rotational transition Frequency values were 73.2 GHz for HOSi ~ + and 74.4 GHz for HSiO ~ +. The dipole moment μ (HOSi ~ +) = 0.02D and μ (HSiO ~ +) = 6.48D. The stable isomers HOSi ~ + and The difference in energy of the metastable isomer HSiO ~ + is 65 kcal / mol. The exothermicity of their reaction in interstellar formation is also examined.