Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions, (1) Over the entire temperature range considered, 300 K < T < 3300 K, reaction (2) is
Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid
β Scribed by Abedien Zabardasti; Saeid Amani; Mohammad Solimannejad; Maryam Salehnassaj
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 324 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1040-0400
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A procedure is developed and applied to characterize the global shape of the hydrogen-bonded networks formed in solvent and solute-solven t clusters. The methodology combines elements of geometry and topology of molecular chains, and it provides a description of the compactness and complexity of the
## Abstract In the spirit of the work of Blaise et al. [J Chem Phys, 2005, 122, 64306], we have extended their quantum theoretical approach by accounting for the intrinsic anharmonicity of the slow frequency mode, which is described by a Morse potential to reproduce the polarized infrared line shap
## Abstract The geometries of the dimer, trimer, and tetramer hydrogenβbonded clusters of water, methanol, and ammonia molecules have been derived using previously published intermolecular pair potentials containing constants optimized from __ab initio__ calculations. The lowest energy forms for th