欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
运用单双取代二次组态相关（QCISD）方法,在6-311＋＋G（3df,3pd）基组水平上,对BeH2和H2S分子的结构进行了优化计算,得到基态BeH2分子的稳定结构为D∞h构型,电子态为X^1Σg^＋,平衡核间距RBeH=0.13268nm,RHH=0.26536nm,键角∠HBeH=180.0°、离解能De=6.283383eV和基态振动频率ν1,ν2,ν3;同样方法得到了基态H2S分子的稳定结构为C2v构型,电子态为X^1A1,得到了平衡核间距RHS=0.13357nm,RHH=0.193155nm,键角∠HSH=92.6166°、离解能De=11.45901eV和基态振动频率ν1,ν2,ν3;用多体项展式理论推导了基态BeH2和H2S分子的解析势能函数,其等值势能图准确再现了基态BeH2和H2S分子的结构特征及其势阱深度与位置.
英文摘要：
Quadratic configuration interaction method including single and double substitutions has been used to optimize the possible structures of BeH2 and H2S molecules with the 6-311＋＋g（3df,3pd） basis set.The results show that the ground state of BeH2 molecule is of D∞h symmetry and is in the [AKX～]1Σ＋g state,the ground state of H2S molecule is of C2v symmetry and in the [AKX～]1A1 state.The equilibrium geometry,dissociation energy,harmonic frequencies and force constants have been calculated.The potential energy functions of BeH2 and H2S have been derived by using the many-body expansion theory.The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules.
同期刊论文项目
同项目期刊论文
期刊信息
位置：