Molecular vibrational trapping revisited: a case study with D2.

Péter Badankó,Gábor J Halász,Ágnes Vibók

doi:10.1038/srep31871

Péter Badankó, Gábor J Halász + Show 1 more

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https://doi.org/10.1038/srep31871

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Abstract

The present theoretical study is concerned with the vibrational trapping or bond hardening, which is a well-known phenomenon predicted by a dressed state representation of small molecules like and in an intense laser field. This phenomenon is associated with a condition where the energy of the light induced, vibrational level coincides with one of the vibrational levels on the field-free potential curve, which at the same time maximizes the wave function overlap between these two levels. One-dimensional numerical simulations were performed to investigate this phenomenon in a more quantitative way than has been done previously by calculating the photodissociation probability of for a wide range of photon energy. The obtained results undoubtedly show that the nodal structure of the field-free vibrational wave functions plays a decisive role in the vibrational trapping, in addition to the current understanding of this phenomenon.

Highlights

The present theoretical study is concerned with the vibrational trapping or bond hardening, which is a well-known phenomenon predicted by a dressed state representation of small molecules like H2+ and D2+ in an intense laser field
Recent efforts have been invested in studying the nature of the light-induced conical intersections (LICIs)[30,32] which was first discussed for diatomics by applying Floquet representation
The dissociation rates for isotropic initial distribution can be approximated with large accuracy by dividing the results by 3 as this study is limited to low intensities

Summary

Theory and Methods

Where Θ is the Heaviside step function, λ is the wavelength and RCR is the crossing point between the ground V1(R) and the field dressed (V2(R) − ħω) excited states This model potential in eq (4) can be converted into the upper adiabatic potential at zero-field limit. Fast Fourier transformation-discrete variable representation (FFT-DVR)[56] is used to characterize the vibrational degree of freedom, with NR basis elements for the internuclear separation distributed within the range from 0.1 a.u. to 10.05 a.u. or 80 a.u. in the eigenstates or the dissociation yield calculations, respectively. These primitive basis sets (χ) are used to represent the wave function.

Results and Discussion

Conclusions

Additional Information