Derivation of Force Field Parameters for TiO 2 −H 2 O Systems from ab Initio Calculations
✍ Scribed by Bandura, A. V.; Kubicki, J. D.
- Book ID
- 118221137
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 475 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0022-3654
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📜 SIMILAR VOLUMES
The &monk foice field of mgh&neimine (HzCNH) in the A' symmetry species has been calculated.from ab initiq SCF wavefunctions and is compared with the force Gel& of ethylene and formaldehyde. Vibrational frequenties and normal modes of vibrations have been calculated in o&er to give an explanationof
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