Time‐dependent Fourier grid Hamiltonian method for studying the curve crossing dynamics: Dynamics of predissociation of NaI

Modal, Chandan Kumar; Bhattacharyya, S. P.

doi:10.1002/qua.10148

Int J of Quantum Chemistry

2002

DOI: 10.1002/qua.10148

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Time‐dependent Fourier grid Hamiltonian method for studying the curve crossing dynamics: Dynamics of predissociation of NaI

Chandan Kumar Modal

S. P. Bhattacharyya

Abstract: ABSTRACT:A time-dependent Fourier route is proposed to study quantum dynamics in the presence of curve crossing. The method is tested on a model problem and is then used to study the predissociation dynamics of NaI by a femtosecond laser pulse.

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Cited by 4 publications

References 22 publications

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Quantum dynamics of relaxation of a pair of coupled Morse oscillators: Effects of mass and electrical asymmetries

Maji

Bhattacharyya

2005

Int J of Quantum Chemistry

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ABSTRACT:A multiconfiguration time-dependent Hartree method based recipe is used to study the role of mass and electrical asymmetry in controlling the quantum dynamics of relaxation of a locally excited OOH bond in a water molecule, modeled by a pair of interacting Morse oscillators. The fast periodic energy transfer between the two equivalent OOH bonds in HOOOH is replaced by a rather slow process when one of the H atom is replaced by a deuterium atom. Application of static electric field along the OOD bond in HOD molecule is seen to either enhance or damp the relaxation rate, depending on the strength of the applied field.

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Quantum dynamics of relaxation of a pair of coupled Morse oscillators: Effects of mass and electrical asymmetries

Maji

Bhattacharyya

2005

Int J of Quantum Chemistry

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A two state model study of photo‐detachment dynamics driven by an optimally designed polychromatic field: A simulated annealing based optimisation

Talukder

Seal

Naskar³

et al. 2021

Int J of Quantum Chemistry

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The surfaces of and F2 are two well separated surfaces modeled by two Morse potentials. In presence of a field, these two surfaces couple and transition from to F2 takes place resulting in the detachment of an electron. We have applied Simulated Annealing (SA) technique to design the polychromatic field which results in ∼ 95% probability of photo detachment (Pd). Also we have designed a field to achieve photo detachment followed by dissociation of FF bond with nearly 38% dissociation probability. F2 being a homo nuclear diatomic molecule, promotion to the continuum states by directly exciting it from its ground vibrational state is an impossibility and our method appears to be a feasible solution if the target is to break the FF bond.

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A time-dependent Fourier grid Hamiltonian-based formulation of time-dependent multi-configuration Hartree method

Maji

Bhattacharyya

2004

Pramana - J Phys

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Time‐dependent Fourier grid Hamiltonian method for studying the curve crossing dynamics: Dynamics of predissociation of NaI

Abstract: ABSTRACT:A time-dependent Fourier route is proposed to study quantum dynamics in the presence of curve crossing. The method is tested on a model problem and is then used to study the predissociation dynamics of NaI by a femtosecond laser pulse.

Cited by 4 publications

References 22 publications

Quantum dynamics of relaxation of a pair of coupled Morse oscillators: Effects of mass and electrical asymmetries

Quantum dynamics of relaxation of a pair of coupled Morse oscillators: Effects of mass and electrical asymmetries

A two state model study of photo‐detachment dynamics driven by an optimally designed polychromatic field: A simulated annealing based optimisation

A time-dependent Fourier grid Hamiltonian-based formulation of time-dependent multi-configuration Hartree method

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