Molecular mechanics investigation of weak complexes: the case of CO:H2O
| Autor: | J. Langlet, J. Caillet, M. Allavena |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
Quantitative Biology::Biomolecules
Chemistry Organic Chemistry Intermolecular force Van der Waals surface Ab initio Van der Waals strain Force field (chemistry) Analytical Chemistry Inorganic Chemistry symbols.namesake Chemical physics Intramolecular force Physics::Atomic and Molecular Clusters symbols Van der Waals radius Physics::Atomic Physics van der Waals force Atomic physics Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 450:69-78 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/s0022-2860(98)00414-1 |
| Popis: | The structure of the CO:H 2 O complex and its isomers have been determined by using the molecular mechanics procedure. The parameters used in atomic pair potentials construction are derived by fitting on ab initio perturbation calculations of atomic or molecular fragments (Symmetry Adapted Perturbation Theory). An intramolecular potential is introduced in order to estimate the frequency shift of the CO stretching mode. Results are compared to recent calculations. The complexes are classified according to the predominant nature of the intermolecular bonding: quasi linear or bifurcated hydrogen bonding, and purely van der Waals bonding. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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