HCHO in a cold, quantum solvent: size and shape of its 'bubbles' in (4)He droplets from stochastic simulations
| Autor: | F. Marinetti, E. Yurtsever, F. A. Gianturco |
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| Rok vydání: | 2010 |
| Předmět: |
Models
Molecular Stochastic Processes Chemistry Bubble Monte Carlo method Molecular Conformation Helium Cold Temperature Chemical physics Formaldehyde Excluded volume Physics::Atomic and Molecular Clusters Solvents Molecule Quantum solvent Quantum Theory Thermodynamics Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Quantum Nanoscopic scale Monte Carlo Method |
| Zdroj: | The journal of physical chemistry. A. 114(36) |
| ISSN: | 1520-5215 |
| Popis: | The full interaction between formaldehyde and (4)He atoms has been obtained from a first-principle calculation of the forces at play. In order to describe the nanoscopic features of HCHO being solvated in a quantum liquid, further Monte Carlo calculations for the system HCHO@He(N) with N up to 20 have been carried out. The energetics and structure of the systems, as N changes, are extensively analyzed, and the excluded volume ("bubble") created by the inner cage that surrounds the solvated molecule is described and discussed to provide molecular microsolvation details for the title system. |
| Databáze: | OpenAIRE |
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