Electronic structures of hafnium dimer and trimer by density functional theory
| Autor: | P.C. Jin, Z.W. Dai, Zhixiong Wu, B. Han |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Dimer
chemistry.chemical_element Trimer Electronic structure Condensed Matter Physics Biochemistry Hafnium Bond length chemistry.chemical_compound chemistry Physics::Atomic and Molecular Clusters Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Ground state Open shell |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 680:1-4 |
| ISSN: | 0166-1280 |
| DOI: | 10.1016/j.theochem.2004.04.023 |
| Popis: | Equilibrium geometries, vibrational frequencies and dissociation energies of hafnium dimer and trimer were studied by density functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, mPW1PW91 and PBE1PBE. The results indicate that singlet is the ground state both for hafnium dimer and for trimer. For hafnium dimer, the calculated bond distance is less sensitive to the methods used. Except at BHLYP level, the calculated vibrational frequency is comparable to the experimental value. For hafnium trimer, equilateral triangle with D3h symmetry is slightly favored compared with isosceles triangle with C2v symmetry except at BHLYP level. This conclusion is in agreement with experiment in which the ground state of Hf3 is fluxional and low-spin or closed shell is preferred. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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