Turn off MathJax
Article Contents

Guo-jin Cao, Xiu-Dong Jia. Dihedral Angle-bending Isomers: Theoretical Studies of M2Pt20/? Clusters[J]. Chinese Journal of Chemical Physics .
Citation: Guo-jin Cao, Xiu-Dong Jia. Dihedral Angle-bending Isomers: Theoretical Studies of M2Pt20/? Clusters[J]. Chinese Journal of Chemical Physics .

Dihedral Angle-bending Isomers: Theoretical Studies of M2Pt20/? Clusters

  • Accepted Date: 2020-07-02
  • The structures and electronic properties of the gaseous M2Pt20/? clusters (M represents the alkaline earth metal) are investigated using the density functional theory (B3LYP and PBE0) and wave function theory (SCS-MP2, CCSD and CCSD (T)). The results show that the D2h isomers with the planar structures are more stable than the C2V isomers with smaller dihedral angles and shorter Pt-Pt bond lengths. In this work we show that the mutual competition of M(s, p)-Pt(5d) interaction and Pt-Pt covalent bonding contributes to the different stabilizations of the two kinds of isomers. The M(s, p)-Pt(5d) interaction favors the planar isomers with D2h symmetry, while the Pt-Pt covalent bonding leads to the C2V isomers with bending structures. Two different crossing points are determined in the potential energy curves of Be2Pt2 with the singlet and triplet states. But there is just one crossing point in potential energy curves of Ra2Pt2 and Ca2Pt2? because of flatter potential energy curves of Ra2Pt2 with the triplet state or Ca2Pt2? with quartet state. The results reveal a unique example of dihedral angle-bending isomers with the smallest number of atoms and may help the understanding of the bonding properties of other potential angle-bending isomers.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(7) PDF downloads(1) Cited by()

Proportional views
Related

Dihedral Angle-bending Isomers: Theoretical Studies of M2Pt20/? Clusters

Abstract: The structures and electronic properties of the gaseous M2Pt20/? clusters (M represents the alkaline earth metal) are investigated using the density functional theory (B3LYP and PBE0) and wave function theory (SCS-MP2, CCSD and CCSD (T)). The results show that the D2h isomers with the planar structures are more stable than the C2V isomers with smaller dihedral angles and shorter Pt-Pt bond lengths. In this work we show that the mutual competition of M(s, p)-Pt(5d) interaction and Pt-Pt covalent bonding contributes to the different stabilizations of the two kinds of isomers. The M(s, p)-Pt(5d) interaction favors the planar isomers with D2h symmetry, while the Pt-Pt covalent bonding leads to the C2V isomers with bending structures. Two different crossing points are determined in the potential energy curves of Be2Pt2 with the singlet and triplet states. But there is just one crossing point in potential energy curves of Ra2Pt2 and Ca2Pt2? because of flatter potential energy curves of Ra2Pt2 with the triplet state or Ca2Pt2? with quartet state. The results reveal a unique example of dihedral angle-bending isomers with the smallest number of atoms and may help the understanding of the bonding properties of other potential angle-bending isomers.

Guo-jin Cao, Xiu-Dong Jia. Dihedral Angle-bending Isomers: Theoretical Studies of M2Pt20/? Clusters[J]. Chinese Journal of Chemical Physics .
Citation: Guo-jin Cao, Xiu-Dong Jia. Dihedral Angle-bending Isomers: Theoretical Studies of M2Pt20/? Clusters[J]. Chinese Journal of Chemical Physics .

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return