Molecular dynamics study of the photodissociation and photoisomerization of ICN in water

Winter, Nicole; Chorny, Ilya; Vieceli, John; Benjamin, Ilan

doi:10.1063/1.1585019

Cited by 33 publications

(61 citation statements)

References 75 publications

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“…To a lesser extent, these solvents also destabilize the electronically excited states of ICN contributing to the broad UV absorption band. [38][39]47 However, the band maxima do not show a straightforward correlation with either solvent molecular dipole moments or relative permittivities, suggesting a more complex interaction of the solvents with the electronic states of ICN. In each case, absorption at 267 nm is on the long-wavelength side of the ICN band and favours excitation to the 3 0+ and 3 1 states correlating adiabatically to the I* + CN and I + CN dissociation limits respectively.…”

Section: Steady-state Uv Absorption Spectramentioning

confidence: 99%

“…[37][38][39][40][41][42] The interpretation of these experimental measurements has been supported by simulations of the dissociation dynamics and fates of the I and CN fragments. 41,[43][44][45][46][47][48][49] Rivera et al 39 reported a peaked feature centred at 390 nm in the UV/visible absorption spectrum after photolysis of ICN in water and ethanol that closely resembled a low resolution gas-phase BX spectrum of the CN radical. This peak was assigned to free, unsolvated CN radicals, and rapidly evolved into significantly broader spectral features peaking at 326 nm in water and 415 nm in ethanol which correspond to solvated radical species.…”

Section: Introductionmentioning

confidence: 99%

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Recombination, Solvation and Reaction of CN Radicals Following Ultraviolet Photolysis of ICN in Organic Solvents

Coulter¹,

Grubb²,

Koyama³

et al. 2015

J. Phys. Chem. A

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Section: Steady-state Uv Absorption Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Recombination, Solvation and Reaction of CN Radicals Following Ultraviolet Photolysis of ICN in Organic Solvents

Coulter¹,

Grubb²,

Koyama³

et al. 2015

J. Phys. Chem. A

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“…These studies mainly focused on the wavefunctions before/after nonadiabatic transition, and hence the time evolution of wavefunctions in coherent regime is out of their scope. On the other hand, the dynamics of nonadiabatic processes has been considered to be important in, for example, photochemical reactions [10]. and hence computational methods of the dynamics have been proposed by many authors [11].…”

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confidence: 99%

Diabatic theory of the dynamical structural change triggered by injection of photoexcited states

Ishida

2006

Phys. Status Solidi (c)

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We study the coherent dynamics of the initial processes of structural change in strongly interacting electronphonon systems triggered by photoexcitation. We employ a model of localized electrons coupled with a single phonon mode, which is fully quantized in order to calculate the dynamics of consecutive switching of potential surfaces. We found that the interplay of the interaction between vibrational degrees of freedom and the Coulomb interaction between electrons is the key to understand the domain growth particularly in higher dimensional systems, which means that the symmetrical properties of the molecular orbitals are reflected in the pattern formation dynamics of the domain growth observed in photoinduced phase transition. We also found that the interference between growing domains affects on there dynamical properties and hence can be detected by accurate measurement.1 Introduction Amongst various phenomena induced by irradiation of light to solids, photoinduced cooperative phenomena have been attracted particular attention of many authors [1][2][3][4]. Above all, one of the main issues with these phenomena is the theory of the dynamics of the initial processes upon photoexcitation, which determines the destiny of the photoexcited state. Since, in particular, those processes take place under nonequilibrium conditions and the coherence of electronic/vibrational states plays an important role, the theory of the quantum-mechanical dynamics of excited states is necessary to understand the initial processes of photoinduced phase transitions.Previous theoretical studies with this respect [5,6] pointed out that the step-by-step conversion of electronic states in a unit cell (molecule) is one of the elementary processes of the phenomena. When the phase transition is accompanied by structural change, we should take into account the effect of strong electronphonon interactions, and the dynamics of excited electrons on potential energy surfaces is important. To be more precise, these processes involve the dynamics of the system with crossing (diabatic) potential surfaces, and thus nonadiabaticity in the dynamics is the key concept in considering a theory in molecular scale.Dynamics of nonadiabatic transitions has been studied since the pioneering works by Landau [7] and Zener [8], and the bifurcation rate of wavefunction was analytically obtained in general cases [9]. These studies mainly focused on the wavefunctions before/after nonadiabatic transition, and hence the time evolution of wavefunctions in coherent regime is out of their scope. On the other hand, the dynamics of nonadiabatic processes has been considered to be important in, for example, photochemical reactions [10]. and hence computational methods of the dynamics have been proposed by many authors [11]. Since, however, those methods require the atomic coordinates/momenta to be classical variables due to the limited computational capacity at the present time, they could discuss the wavefunctions after decoherence of the

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“…We mention that the bifurcation rate of wavefunction was analytically obtained in general cases [17], and that the wavefunctions before/after nonadiabatic transition have been understood. However, the dynamics of quantum-mechanical states during nonadiabatic transition is important in, for example, photochemical reactions [18], and hence computational methods of the dynamics have been proposed by many authors [19]. Since the atomic degrees of freedom are treated as classical variables in those methods, they are limited to discuss the wavefunctions after decoherence of these variables takes place.…”

Section: Introductionmentioning

confidence: 99%

Quantum pattern formation dynamics of photoinduced nucleation

Ishida

Nasu

2008

Phys. Rev. B

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We study the dynamics of quantum pattern formation processes in molecular crystals which is a concomitant with photoinduced nucleation. Since the nucleation process in coherent regime is driven by the nonadiabatic transition in each molecule followed by the propagation of phonons, it is necessary to take into account the quantum nature of both electrons and phonons in order to pursue the dynamics of the system. Therefore, we employ a model of localized electrons coupled with a quantized phonon mode and solved the time-dependent Schrödinger equation numerically.We found that there is a minimal size of clusters of excited molecules which triggers the photoinduced nucleation process, i.e., nucleation does not take place unless sufficient photoexcitation energy is concentrated within a narrow area of the system. We show that this result means that the spatial distribution of photoexcited molecules plays 1 an important role in the nonlinearity of the dynamics and also of the optical properties observed in experiments. We calculated the conversion ratio, the nucleation rate, and correlation functions to reveal the dynamical properties of the pattern formation process, and the initial dynamics of the photoinduced structural change is discussed from the viewpoint of pattern formation.

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Molecular dynamics study of the photodissociation and photoisomerization of ICN in water

Cited by 33 publications

References 75 publications

Recombination, Solvation and Reaction of CN Radicals Following Ultraviolet Photolysis of ICN in Organic Solvents

Recombination, Solvation and Reaction of CN Radicals Following Ultraviolet Photolysis of ICN in Organic Solvents

Diabatic theory of the dynamical structural change triggered by injection of photoexcited states

Quantum pattern formation dynamics of photoinduced nucleation

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