Time-Dependent Wavepacket Calculations for Reactive Scattering and Photodissociation

Balint‐Kurti, Gabriel G.; Brown, Alex

doi:10.1007/1-4020-2165-8_7

Cited by 3 publications

(5 citation statements)

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“…The adiabatic PECs are determined by diagonalizing a matrix containing the (diagonal) diabatic potential energy curves and the (off-diagonal) spin−orbit couplings. Both the adiabatic PECs and the matrix, M (R), which transforms from the diabatic to the adiabatic representation, are needed in order to perform the time-dependent wave-packet dynamics. , The adiabatic potential energy curves are illustrated in Figure . The states are labeled by the case (a) diabatic state making the largest contribution to the adiabatic state in the Franck−Condon region and by the quantum number Ω.…”

Section: Theorymentioning

confidence: 99%

“…Computation of the Photodissociation Dynamics. The photodissociation dynamics are computed using time-dependent quantum-mechanical wave-packet methods ,,,,,, based on the new ab initio potential energy curves, spin−orbit couplings, and dipole moments. Our first objective will be to test the quality of our ab initio calculations by comparing the computed scalar photodissociation properties, such as the total cross section and the Br( 2 P 1/2 ) branching fraction, with experimentally determined quantities.…”

Section: Theorymentioning

confidence: 99%

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Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients

et al. 2006

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Ab initio potential energy curves, transition dipole moments, and spin-orbit coupling matrix elements are computed for HBr. These are then used, within the framework of time-dependent quantum-mechanical wave-packet calculations, to study the photodissociation dynamics of the molecule. Total and partial integral cross sections, the branching fraction for the formation of excited-state bromine atoms Br(2P(1/2)), and the lowest order anisotropy parameters, beta, for both ground and excited-state bromine are calculated as a function of photolysis energy and compared to experimental and theoretical data determined previously. Higher order anisotropy parameters are computed for the first time for HBr and compared to recent experimental measurements. A new expression for the Re[a1(3) (parallel, perpendicular)] parameter describing coherent parallel and perpendicular production of ground-state bromine in terms of the dynamical functions is given. Although good agreement is obtained between the theoretical predictions and the experimental measurements, the discrepancies are analyzed to establish how improvements might be achieved. Insight is obtained into the nonadiabatic dynamics by comparing the results of diabatic and fully adiabatic calculations.

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Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients

et al. 2006

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“…The nuclear wavefunction corresponding to a particular 𝐽 and 𝑀 can be expressed in the form of [1,2,3] :…”

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confidence: 99%

“…Thus, the function Φ 𝐽 ′ ,𝐾 ′ for the parallel transition can be shown as [1,2,23] Φ 𝐽 ′ ,𝐾 ′ (𝑅, 𝑟, 𝜃, 𝑡 = 0)…”

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

Daud

Balint‐Kurti

2009

Chinese Phys. Lett.

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We report a time-dependent quantum wavepacket theory employed to interpret the photoabsorption spectrum of the N2O molecule in terms of the nuclear motion on the upper 2 1 𝐴 ′ and 1 1 𝐴 ′′ potential energy surfaces. The N2-O bond breaks upon excitation leading to dissociation. The total angular momentum is treated correctly taking into account the vector property of the electric field of the exciting radiation.

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A Theoretical Analysis of the Nonadiabatic Photodissociation of HF and DF Molecules: Fine-Structure Distributions of the $F(^2P_J)$ Product

K.L.Han¹

2010

JAMS

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A theoretical analysis is presented for the nonadiabatic photodissociation process of hydrogen fluoride and its deuterated species. Four electronic states X 1 Σ + , a 3 Π, A 1 Π, and 3 Σ + are involved in the studies. Based on the accurate ab inito calculations of the potential energy curves, transition dipole moment and spin-orbit couplings among the accessible states, the time dependent quantum wave packet approach with the split-operator scheme is employed to investigate the dissociative dynamics. The dissociative process is analyzed via the evolution of the wave packets. The total cross sections, partial cross sections and branching fractions for both HF and DF initially excited from the vibrational levels v = 0−3 of the ground state are evaluated. The calculations are compared with the previous investigations and the present prediction for a broad range of the incident photon energies.

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Time-Dependent Wavepacket Calculations for Reactive Scattering and Photodissociation

Cited by 3 publications

References 133 publications

Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients

Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients

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

A Theoretical Analysis of the Nonadiabatic Photodissociation of HF and DF Molecules: Fine-Structure Distributions of the $F(^2P_J)$ Product

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