Theoretical Studies of XONO 2 −H 2 O (X = Cl, H) Complexes
✍ Scribed by Ying, Liming; Zhao, Xinsheng
- Book ID
- 126293832
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 148 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
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Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotam
New evaluations of the dissociation enthalpies Ui of XON02 molecules into XO+NOz (X=F, Cl, Br, I) based upon a literature review and theoretical ab initio (6-3 lG\* for F, Cl and DZP basis from Dunning for Br) and semi-empirical PM3 calculations for the whole series are presented. The main feature i