Quantum-chemical study of compounds containing intramolecular O-H…O=C bond
✍ Scribed by V. V. Varfolomeeva
- Book ID
- 111461127
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 509 KB
- Volume
- 81
- Category
- Article
- ISSN
- 1070-3632
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## Abstract Application of MNDO, AM1, PM3, MNDO/H, and MNDO/M methods to a set of compounds with intramolecular hydrogen bonds suggested that none of these methods accurately modeled the characteristics of the hydrogen bonds. Since the MNDO/H and MNDO/M methods work well for intermolecular hydrogen
A combined MP2 and DFT/B3LYP study of the HXeOH-H 2 O complex is presented. These computational methods have been used to extract information on the structural, energetical and vibrational properties of the complex. Additionally, we have applied anharmonic vibrational calculations based on the MP2-c