Ab initio thermodynamics beyond the quasiharmonic approximation: W as a prototype
β Scribed by Xiang, Shikai; Xi, Feng; Bi, Yan; Xu, Ji'an; Geng, Huayun; Cai, Lingcang; Jing, Fuqian; Liu, Jing
- Book ID
- 121357022
- Publisher
- The American Physical Society
- Year
- 2010
- Tongue
- English
- Weight
- 305 KB
- Volume
- 81
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
H + was taken as a prototypical cation for complexation with the carbonyl oxygen of 3-oxa-, 3,5-dioxa-, and 3-thiacyclohexanones. The geometries of the complexes were fully optimized using ab initio MO calculations with 6-31G basis set. The complexation desymmetrizes the molecular geometry further t
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