Umbrella motion of the methyl cation, radical, and anion molecules
| Autor: | Patricia R. P. Barreto, Tamara Posati, Mirco Ragni, Frederico V. Prudente, Ana Carla P. Bitencourt |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Cation radical Hydrogen RARE-GASES CH3 COLLISIONS PHOTODISSOCIATION MECHANISM DYNAMICS SPECTRA ATOMS CD3 chemistry.chemical_element Inversion (meteorology) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics 0104 chemical sciences Ion Reaction rate constant chemistry Electric field Perpendicular Molecule Physics::Chemical Physics 0210 nano-technology |
| Zdroj: | The European physical journal. D, Atomic, molecular and optical physics (2016). info:cnr-pdr/source/autori:Mirco Ragni, Ana Carla P. Bitencourt, Frederico V. Prudente, Patricia R.P. Barreto, Tamara Posati/titolo:Umbrella motion of the methyl cation, radical, and anion molecules II. Effects of temperature on time dependent inversion dynamics/doi:/rivista:The European physical journal. D, Atomic, molecular and optical physics (Print)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume |
| ISSN: | 1434-6079 1434-6060 |
| Popis: | The main purpose of the present work is to characterize the umbrella inversion motion of the CH- 3 , CH3 and CH- 3 molecules as a function of the environmental conditions. In particular, for the three investigated species we have studied how temperature affects times for umbrella inversion modes and their propagation velocity. These data are used to predict the statistical behavior of the reactions involving the AB3 like molecules and to relate the umbrella potential with the rate constants. The second aspect of this study concerns the molecular distribution charges as a function of the umbrella opening angle and of the total charge. The results have been used to calculate the induced electric field on a probe charge located at a given position perpendicular to the plane of the hydrogen atoms which is the most relevant for the reaction. Obtained values are presented as a function of the umbrella opening angle. |
| Databáze: | OpenAIRE |
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