Attractive and repulsive interactions in the inelastic scattering of NO by Ar: A comparison between classical trajectory and close-coupling quantum mechanical results

Aoiz, F. J.; Verdasco, J. E.; Herrero, Vı́ctor J.; Rábanos, V. Sáez; Alexander, Marc

doi:10.1063/1.1603223

Cited by 62 publications

(53 citation statements)

References 30 publications

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“…11 one can see that for ⌬J Ͼ 2 the Fraunhofer model yields an integral cross section which is significantly smaller than the one obtained from a close-coupling calculation. This is supported by the work of Aoiz et al, 28 who…”

Section: B Results For Ar-no"supporting

confidence: 61%

An analytic model of rotationally inelastic collisions of polar molecules in electric fields

Lemeshko

Friedrich

2008

The Journal of Chemical Physics

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We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the "shape" of the target in the body-fixed frame as its input. The electric field orients the target in the space-fixed frame and thereby effects a striking alteration of the dynamical observables: both the phase and amplitude of the oscillations in the partial differential cross sections undergo characteristic field-dependent changes that transgress into the partial integral cross sections. As the cross sections can be evaluated for a field applied parallel or perpendicular to the relative velocity, the model also offers predictions about steric asymmetry.We exemplify the field-dependent quantum collision dynamics with the behavior of the Ne-OCS( 1 Σ) and Ar-NO( 2 Π) systems. A comparison with the close-coupling calculations available for the latter system [Chem. Phys. Lett. 313, 491 (1999)] demonstrates the model's ability to qualitatively explain the field dependence of all the scattering features observed.

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Section: B Results For Ar-no"supporting

confidence: 61%

An analytic model of rotationally inelastic collisions of polar molecules in electric fields

Lemeshko

Friedrich

2008

The Journal of Chemical Physics

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“…In our previous studies of elastic depolarization of OH(X 2 Å) in collisions with Ar and He [17,18], we found it useful to examine J-dependent partial cross-sections, as is often done for state-to-state inelastic integral cross-sections (see, for example, [55]). The state-to-state tensor crosssection defined in (1) can be written as We have introduced in (4) 'partial tensor cross-sections', which are defined as…”

Section: Resultsmentioning

confidence: 99%

Depolarization in H₂O–He collisions

Dagdigian

Alexander

2010

Molecular Physics

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Elastic tensor and elastic depolarization cross-sections for collisions of specified rotational levels of H 2 O with helium are determined using an accurate ab initio potential energy surface computed by Patkowski et al. The elastic depolarization cross-sections display large maxima at low collision energies due to shape resonances and generally decrease smoothly with increasing collision energy, with superimposed sharp peaks due to resonances with quasibound van der Waals levels associated with higher rotational asymptotes. The cross-sections show a striking dependence upon the k-projection quantum numbers of the rotational levels, as well as a general decrease in magnitude with increasing values of the total rotational angular momentum j.

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“…The validity of this approximation was established in former studies. 38 It is worth mentioning that the Gaussian binning procedure [39][40][41] should not be used for inelastic scattering calculations. In fact, it proved to be inadequate for the assignment of vibrational states in inelastic trajectories of the present system leading to unrealistic results.…”

Section: Methodsmentioning

confidence: 99%

“…4 resemble those found in the context of rotational excitation and rainbow scattering studies. 38,42 However, there are important differences between the dynamics of the Cl + H 2 inelastic collisions and those corresponding to simpler collisions implying only RET (Ref. 38), as can be appreciated in the classical deflection functions of inelastic scattering presented in Fig.…”

Section: Inelastic Icssmentioning

confidence: 95%

Dynamical regimes on the Cl + H2 collisions: Inelastic rainbow scattering

González-Sánchez

Aldegunde

Jambrina

et al. 2011

The Journal of Chemical Physics

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While Cl + H(2) reactive collisions have been a subject of numerous experimental and theoretical studies, inelastic collisions leading to rotational energy transfer and/or vibrational excitation have been largely ignored. In this work, extensive quantum mechanical calculations covering the 0.5-1.5 eV total energy range and various initial rovibrational states have been carried out and used to perform a joint study of inelastic and reactive Cl + H(2) collisions. Quasiclassical trajectories calculations complement the quantum mechanical results. The analysis of the inelastic transition probabilities has revealed the existence of two distinct dynamical regimes that correlate with low and high impact parameters, b, and are neatly separated by glory scattering. It has been found that while high-b collisions are mainly responsible for |Δj| = 2 transitions which dominate the inelastic scattering, they are very inefficient in promoting higher |Δj| transitions. The effectiveness of this type of collision also drops with rotational excitation of H(2). In contrast, reactive scattering, that competes with |Δj| > 2 inelastic transitions, is exclusively caused by low-b collisions, and it is greatly favored when the reactants get rotationally excited. Previous studies focusing on the reactivity of the Cl + H(2) system established that the van der Waals well located in the entrance channel play a key role in determining the mechanism of the collisions. Our results prove this to be also a case for inelastic processes, where the origin of the double dynamical regime can be traced back to the influence exerted by this well that shapes the topology of the entrance channel of the Cl-H(2) system.

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Attractive and repulsive interactions in the inelastic scattering of NO by Ar: A comparison between classical trajectory and close-coupling quantum mechanical results

Cited by 62 publications

References 30 publications

An analytic model of rotationally inelastic collisions of polar molecules in electric fields

An analytic model of rotationally inelastic collisions of polar molecules in electric fields

Depolarization in H₂O–He collisions

Dynamical regimes on the Cl + H2 collisions: Inelastic rainbow scattering

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Attractive and repulsive interactions in the inelastic scattering of NO by Ar: A comparison between classical trajectory and close-coupling quantum mechanical results

Cited by 62 publications

References 30 publications

An analytic model of rotationally inelastic collisions of polar molecules in electric fields

An analytic model of rotationally inelastic collisions of polar molecules in electric fields

Depolarization in H2O–He collisions

Dynamical regimes on the Cl + H2 collisions: Inelastic rainbow scattering

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Product

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Depolarization in H₂O–He collisions