Selective control of HOD photodissociation using low quanta O–D excitation and field optimized initial state (FOIST) based combination of states and colors

Sarma, Manabendra; Adhikari, Satrajit; Mishra, Manoj K.

doi:10.1016/j.cplett.2006.01.001

Cited by 9 publications

(2 citation statements)

References 33 publications

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“…This finding can be explained by the difference in masses between deuterium and proton, which results in different bond stretching frequencies when they are allowed to move on the same repulsive potential. Previous investigations − on the photodissociation of HOD on its first excited-state PES gave similar results. It is important to mention that classical trajectory calculations on HOD 2+ gave the value of branching ratio 8.6, which is quite different from quantum results.…”

Section: Resultssupporting

confidence: 66%

“…Influence of other initial conditions, like initial rotational and vibrational states of HOD molecule, on dissociation dynamics of HOD 2+ is yet to understand. Previous studies − showed that weak-field unimolecular photodissociation dynamics of HOD strongly depends on the initial vibrational state of HOD molecule. In this article, we would like to answer the question: Does the dissociation dynamics of HOD 2+ depend on the initial vibrational state of HOD molecule as in the case of HOD photodissociation?…”

Section: Introductionmentioning

confidence: 99%

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Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD²⁺

Dey

Tiwari

2016

J. Phys. Chem. A

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Preferential breaking of chemical bonds using few-cycle, intense laser pulse to obtain desired products offer a formidable challenge in understanding ultrafast chemical reactivity. In a recent study [J. Chem. Phys. 2015, 143, 244310], it was found that carrier-envelope phase influences the bond-selective fragmentation in HOD with up to 3-fold enhancement. We present a detailed theoretical study to understand the influence of initial vibrational states governing the dissociation dynamics. We have carried out a time-dependent quantum mechanical wave packet study on the ground electronic state (X̃ (3)B1) of HOD(2+). Analytical potential energy surface for the ground electronic states of both the neutral molecule and dication has been developed at multireference configuration interaction level of theory with aug-cc-pVQZ basis set. Branching ratio is computed from the accumulated flux in H(+) + OD(+) and D(+) + OH(+) dissociation channels. Our investigation demonstrate a strong dependency on the initial conditions, and thereby preferential cleavage of bonds can be achieved. We have also compared our results with experimental and other theoretical studies.

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Section: Resultssupporting

confidence: 66%

Section: Introductionmentioning

confidence: 99%

Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD²⁺

Dey

Tiwari

2016

J. Phys. Chem. A

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Selective control of HOD photodissociation using CW lasers

2007

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Selective control of HOD photodissociation (H-O + D ← HOD → H + O-D) has been theoretically investigated using CW lasers with appropriate carrier frequency and |0, 0〉, |0, 1〉 and |0, 2〉 with zero quantum of excitation in the O-H bond and zero, one and two quanta of excitation in the O-D bond as the initial states. Results indicate that the O-H bond in HOD can be selectively dissociated with a maximum flux of 87% in the H + O-D channel from the ground vibrational state |0, 0〉. For the O-D bond dissociation, it requires two quanta of excitation (|0, 2〉) in the O-D mode to obtain 83% flux in the H-O + D channel.Use of a two colour laser set-up in conjunction with the field optimized initial state (FOIST) scheme to obtain an optimal linear combination of |0, 0〉 and |0, 1〉 vibrational states as the initial state provides an additional 7% improvement to flux in the H-O + D channel as compared to that from the pure |0, 1〉 state.

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Role of Photolysis Frequency in Enhanced Selectivity and Yield for Controlled Bond Breaking in HOD

Sarma

Mishra

2008

J. Phys. Chem. A

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Quantum dynamical calculations on HOD subjected to different combinations of IR and UV pulses have been made to isolate field attributes which maximize selectivity and yield in the photodissociation of the desired O-H/O-D bond. Results from IR/UV pulse combinations which provide very high selectivity and/or yield are analyzed in detail by using population transfer, probability density flow, and flux variations to obtain microdynamic details favoring selectivity and yield. Results indicate that a 2727 cm (-1) 50 fs Gaussian IR pulse in conjunction with a 46,062 cm (-1) 50 fs Gaussian UV pulse with a time lag of approximately 90 fs between the IR and UV pulses gives 79.1% flux in the H-O + D channel and 6.6% flux in the H + O-D channel, whereas a 3706 cm (-1) 50 fs IR pulse in conjunction with a 51 090 cm (-1) UV pulse gives 9.2% flux in the H-O + D channel and 82.1% flux in the H + O-D channel. A 2727 cm (-1) 50 fs IR pulse in conjunction with a 40,062 cm (-1) 50 fs UV pulse provides the greatest selectivity among the sampled field profiles with a flux branching ratio of H-O + D/H + O-D approximately 487.8, and a 3706 cm (-1) 50 fs IR pulse in conjunction with a 45090 cm (-1) 50 fs UV pulse achieves a flux branching ratio of H + O-D/H-O + D approximately 1354.8.

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Selective control of HOD photodissociation using low quanta O–D excitation and field optimized initial state (FOIST) based combination of states and colors

Cited by 9 publications

References 33 publications

Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD²⁺

Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD²⁺

Selective control of HOD photodissociation using CW lasers

Role of Photolysis Frequency in Enhanced Selectivity and Yield for Controlled Bond Breaking in HOD

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Selective control of HOD photodissociation using low quanta O–D excitation and field optimized initial state (FOIST) based combination of states and colors

Cited by 9 publications

References 33 publications

Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD2+

Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD2+

Selective control of HOD photodissociation using CW lasers

Role of Photolysis Frequency in Enhanced Selectivity and Yield for Controlled Bond Breaking in HOD

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Product

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Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD²⁺

Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD²⁺