A Time-Dependent Wavepacket Method for Photodissociation Dynamics of Triatomic Molecule

Daud, Mohammad Noh; Balint‐Kurti, Gabriel G.

doi:10.1088/0256-307x/26/7/073302

Cited by 11 publications

(7 citation statements)

References 27 publications

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“…To investigate the total cross sections and energy-dependent product state distributions, the excitation to the upper surface is modelled with a scalar transition moment, producing a total J = 0 wavepacket on the dissociative surface. This suppression of the vector properties of the excitation precludes a quantum treatment of the fragment angular distributions, a simplification that can be remedied by a more complete treatment of the angular coordinates, parities and selection rules for the optical excitation step [39][40][41] in subsequent work.…”

Section: Methodsmentioning

confidence: 99%

Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation

Holmes-Ross

Valenti

et al. 2016

The Journal of Chemical Physics

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We present the results of an investigation into the rotational and angular distributions of the NO Ã state fragment following photodissociation of the NO-He, NO-Ne, and NO-Ar van der Waals complexes excited via the Ã ← X̃ transition. For each complex, the dissociation is probed for several values of Ea, the available energy above the dissociation threshold. For NO-He, the Ea values probed were 59, 172, and 273 cm(-1); for NO-Ne they were 50 and 166 cm(-1); and for NO-Ar they were 44, 94, 194, and 423 cm(-1). The NO Ã state rotational distributions arising from NO-He are cold, with most products in low angular momentum states. NO-Ne leads to broader NO rotational distributions but they do not extend to the maximum possible given the energy available. In the case of NO-Ar, the distributions extend to the maximum allowed at that energy and show the unusual shapes associated with the rotational rainbow effect reported in previous studies. This is the only complex for which a rotational rainbow effect is observed at the chosen Ea values. Product angular distributions have also been measured for the NO Ã photodissociation product for the three complexes. NO-He produces nearly isotropic fragments, but the anisotropy parameter, β, for NO-Ne and NO-Ar photofragments shows a surprising change in sign from negative to positive as Ea increases within the unstructured excitation profile. Franck-Condon selection of a broader distribution of geometries including more linear geometries at lower excitation energies and more T-shaped geometries at higher energies can account for the changing recoil anisotropy. Two-dimensional wavepacket calculations are reported to model the rotational state distributions and the bound-continuum absorption spectra.

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Section: Methodsmentioning

confidence: 99%

Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation

Holmes-Ross

Valenti

et al. 2016

The Journal of Chemical Physics

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“…Nevertheless, for completeness, we investigate in the present study the contributions of the two 2 A″ states. An exact dynamics calculation should involve excitation of all three excited states 12 as well as the nonadiabatic couplings between them. Prerequisites of such studies are accurate, and global PESs include all three internal coordinates.…”

Section: ■ Introductionmentioning

confidence: 99%

Photodissociation of N₂O: Excitation of ¹A″ States

Schinke

Schmidt

2012

J. Phys. Chem. A

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We investigate the contributions of the lowest two (1)A" states in the UV photodissociation of N(2)O employing three-dimensional potential energy surfaces and transition dipole moment functions. Because the transition dipole moments are much smaller than for the 2 (1)A' state, we conclude that excitation of the (1)A" states has a marginal effect. The dense vibrational spectrum of the quasi-bound 2(1)A" state possibly explains some of the tiny, noise-like structures of the measured absorption spectrum.

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“…Due to the fact that the kinetic energy operators in Equation (1) are diagonal in momentum space, I can transform

ψ

to its momentum representation via the fast Fourier transform technique and transform back to the coordinate representation [52–54] to obtain the explicit form of Equation () as

\begin{matrix} alignleft \\ align-1 i \frac{\partial ψ (z_{1}, z_{2}, R, ϑ, t)}{\partial t} & align-2 = \frac{1}{2 m_{N} π} \int_{- \infty}^{\infty} k_{R}^{2} e^{i k_{R} R} \{\int_{0}^{\infty} e^{- i k_{R} R} ψ (z_{1}, z_{2}, R, ϑ, t) d R\} d k_{R} \\ align-1 & align-2 + \frac{1}{4 π} \sum_{i = 1}^{2} \int_{- \infty}^{\infty} k_{z_{i}}^{2} e^{i k_{z_{i}} z_{i}} \{\int_{0}^{\infty} e^{- i k_{z_{i}} z_{i}} ψ (z_{1}, z_{2}, R, ϑ, t) d z_{i}\} d k_{z_{i}} \\ align-1 & align-2 - {\sum_{i = 1}^{2} ( \end{matrix}

…”

Section: Theorymentioning

confidence: 99%

Strong‐field coherent control of the proton momentum distribution arising from the n‐photon (n=1,2,3) field‐dressed adiabatic potentials of H2+

Daud

2023

Int J of Quantum Chemistry

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A systematic directionality coherent control of total proton momentum distributions in the dissociative‐ionization of H subjected to a strong field of six‐cycle laser pulses in a full range of carrier‐envelope phase is studied by solving a non‐Born‐Oppenheimer time‐dependent Schrödinger equation numerically. The trend of distributions involves insightful investigation into the spatial‐temporal overlap between nuclear wave packets evolving on the coupled field‐dressed electronic potentials of H associated with the ‐photon potential crossings. This leads to new quantum images for the nonlinear nonperturbative interaction of H with a strong field. It turns out that the symmetry of the ‐dependent momentum distribution begins to break after undergoing interaction with one‐photon field‐dressed potentials. At this point, the most probable proton momentum distribution tends to move in a forward direction indicating also that the three‐photon field‐dressed potentials strongly govern the dissociative‐ionization pathway.

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A Time-Dependent Wavepacket Method for Photodissociation Dynamics of Triatomic Molecule

Cited by 11 publications

References 27 publications

Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation

Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation

Photodissociation of N₂O: Excitation of ¹A″ States

Strong‐field coherent control of the proton momentum distribution arising from the n‐photon (n=1,2,3) field‐dressed adiabatic potentials of H2+

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A Time-Dependent Wavepacket Method for Photodissociation Dynamics of Triatomic Molecule

Cited by 11 publications

References 27 publications

Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation

Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation

Photodissociation of N2O: Excitation of 1A″ States

Strong‐field coherent control of the proton momentum distribution arising from the n‐photon (n=1,2,3) field‐dressed adiabatic potentials of H2+

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Photodissociation of N₂O: Excitation of ¹A″ States