Variation of the intersection point of the potential surface crossing induced by the laser phase along the reaction path in ion-molecule reactions: Application to Li+ + CH4
| Autor: | Hassan Talaat, M. Tag El-Din Kamal, El-Wallid S. Sedik |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
Ab initio Phase (waves) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Ion Inorganic Chemistry Dipole Polarizability Electric field Moment (physics) Potential energy surface Materials Chemistry Physical and Theoretical Chemistry Atomic physics 0210 nano-technology |
| Zdroj: | Журнал структурной химии. 59:28-35 |
| ISSN: | 2542-0976 0136-7463 |
| Popis: | A laser ion-molecule reaction interaction through both polarizability and dipole moment contribution leads to variation in the intersection point in potential energy surface crossings along the reaction path; the polarizability is maximum and the dipole changes its sign at s = 4 a.u., defining a virtual transition state. Using the gauge representation (electric field gauge) for a wave length λ = 20.6 μm, intensity I = 5×1012 W/cm2, I = 1×1013 W/cm2, I = 3×1013 W/cm2, we show here that we can create a laser-induced potential energy surface crossing along the reaction path (s = 7-8 a.u.). We illustrate such effects for the Li H + CH 3 + ↔ Li+ + CH4 reaction which takes the form of inverted Morse (without a barrier) using ab initio methods for calculating the reaction path and electric properties of the ion-molecule reaction. |
| Databáze: | OpenAIRE |
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