Ab initio calculations of vibrational frequencies in a glassy state of selenium
We used the density functional theory to calculate the vibrational frequencies of clusters of atoms. We obtained the bond distances and angles for which the energy of the Schrodinger equation is minimum. We found the bond distance between two Se atoms to be 232.1 pm when double zeta wave function wa...
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| フォーマット: | 論文 |
| 出版事項: |
Penerbit Universiti Kebangsaan Malaysia
2010
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