IR laser enhancement of the H + H2 reaction on an accurate dipole moment surface

Matusek, D.R.; Ivanov, Misha; Wright, James S.

doi:10.1016/0009-2614(96)00638-0

Cited by 14 publications

(6 citation statements)

References 22 publications

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“…Here we use the conventional second-order perturbation expression as derived for time-independent systems, since the Floquet operator depends on the electronic coordinates and on t , which serves as a coordinate (to be distinguished from the t-parameter that stands for time as in the ordinary timedependent Schrödinger equation). By substituting equations (13) and (14) into equation (19) and treating t as an additional coordinate such that […”

Section: Born-oppenheimer-like Approximation For Time-dependent Hamilmentioning

confidence: 99%

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Alignment of molecules by lasers: derivation of the Hamiltonian within the (t,t′) formalism

Moiseyev¹,

Seideman²

2006

J. Phys. B: At. Mol. Opt. Phys.

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Molecular alignment and molecular optics in moderately intense, far-off resonance laser fields have been the topic of intensive research during the past decade. Nonetheless, two qualitatively different forms of the interaction Hamiltonian that underlies these and related strong field manipulation methods have been consistently applied in theoretical and numerical studies. Using a generalization of the (t, t) method, we derive the effective interaction Hamiltonian and prove that one form holds when the laser frequency is larger than the molecular rotational frequencies and the duration of the laser pulse is sufficiently large, while the other form holds only in the adiabatic limit when the laser frequency is smaller than the rotational ones and the field can be considered as a static field with slowly varying strength. Only the first form is applicable to the study of alignment of molecules by lasers. The alignment and orientation of molecules by lasers have a large variety of applications in different fields of chemistry, physics, and potentially also biology and material research [1, 2]. Examples of recently demonstrated applications range from laser-assisted isotope separation [3], and catalysis [4], through pulse compression [5] and nanoscale design [6, 7] to tomographic imaging of molecules [8] and quantum information processing [9]. Molecular alignment can be induced at different frequency domains (i.e., different laser energies with respect to the transition frequencies of the molecule) but the case of far-offresonance excitation has been particularly well studied and is also the topic of the present work. In the far-off-resonance limit, the field interacts with the material system via an induced dipole Hamiltonian, which, at the intensity range of relevance, is dominated by the molecular polarizability term. The induced dipole Hamiltonian is of interest since it underlies a variety of phenomena in strong field control of external and internal molecular modes, including

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Section: Born-oppenheimer-like Approximation For Time-dependent Hamilmentioning

confidence: 99%

“…trapping [10], molecular optics [6,7,[11][12][13] and Stark shift manipulation of potential energy surfaces [14].…”

mentioning

confidence: 99%

Alignment of molecules by lasers: derivation of the Hamiltonian within the (t,t′) formalism

Moiseyev¹,

Seideman²

2006

J. Phys. B: At. Mol. Opt. Phys.

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“…External electromagnetic fields can considerably alter the topography of the potential energy surfaces (PESs) and the kinetics of gas-phase proton, , double proton, hydrogen, − or hydride transfer reactions …”

Section: Introductionmentioning

confidence: 99%

Effects of Intense Electric Fields on the Double Proton Transfer in the Watson–Crick Guanine–Cytosine Base Pair

Arabi

Matta

2018

J. Phys. Chem. B

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The double proton transfer reaction in the guanine-cytosine (GC) base pair is studied, using density functional theory, to understand the chances of mutations under the effect of uniform electric fields in the order of 10 to 10 V m. On the basis of potential energy surfaces, reaction Gibbs energies, equilibrium constants, imaginary frequencies, forward and reverse barrier heights, tunneling-corrected rate constants, half-lives of the forward and reverse reactions, percent tautomerization, and Boltzmann distributions, it was found that fields ≥+3.60 × 10 V m facilitate the mutation in the GC base pair and reduce the rectification of point mutations. Fields applied along the double proton transfer in the - x (defined in the C to G direction) direction favor the canonical over the rare tautomers. Tunneling-corrected rate constants of the forward reaction increase exponentially with stronger fields in the - x direction and follow a Gaussian curve for the reverse reaction.

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“…The Hamiltonian for molecules in an external electromagnetic field is of interest since it underlies a variety of phenomena associated with the electromagnetic field control of external and internal molecular motions, including trapping, molecular optics, ,,− Stark shift manipulation of the potential energy surfaces, and control of the high order harmonic generation …”

Section: Introductionmentioning

confidence: 99%

“…1 Examples of recently demonstrated applications range from laser-assisted isotope separation 2 and catalysis, 3 pulse compression, 4 and nanoscale design 5,6 to tomographic imaging of molecules 7 and quantum information processing. 8 The Hamiltonian for molecules in an external electromagnetic field is of interest since it underlies a variety of phenomena associated with the electromagnetic field control of external and internal molecular motions, including trapping, 9 molecular optics, 5,6,[10][11][12] Stark shift manipulation of the potential energy surfaces, 13 and control of the high order harmonic generation. 14 Surprisingly, two qualitatively different forms of the rovibrational Hamiltonian for molecules in weak laser fields appear in the theoretical literature dealing with laser alignment.…”

Section: Introductionmentioning

confidence: 99%

Theory of Diatomic Molecules in an External Electromagnetic Field from First Quantum Mechanical Principles

Šindelka

Moiseyev

2006

J. Phys. Chem. A

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We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to a variety of specific applications, such as alignment or orientation of molecules by lasers, trapping of ultracold molecules in optical traps, molecular optics and interferometry, rovibrational spectroscopy of molecules in the presence of intense laser light, or generation of high order harmonics from molecules. Starting from the first quantum mechanical principles, we derive an appropriate molecular Hamiltonian suitable for description of the center of mass, rotational, vibrational, and electronic molecular motions driven by the field within the electric dipole approximation. Consequently, the concept of the Born-Oppenheimer separation between the electronic and the nuclear degrees of freedom in the presence of an electromagnetic field is introduced. Special cases of the dc/ac-field limits are then discussed separately. Finally, we consider a perturbative regime of a weak dc/ac field, and obtain simple analytic formulas for the associated Born-Oppenheimer translational/rotational/vibrational molecular Hamiltonian.

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IR laser enhancement of the H + H2 reaction on an accurate dipole moment surface

Cited by 14 publications

References 22 publications

Alignment of molecules by lasers: derivation of the Hamiltonian within the (t,t′) formalism

Alignment of molecules by lasers: derivation of the Hamiltonian within the (t,t′) formalism

Effects of Intense Electric Fields on the Double Proton Transfer in the Watson–Crick Guanine–Cytosine Base Pair

Theory of Diatomic Molecules in an External Electromagnetic Field from First Quantum Mechanical Principles

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