Symmetry analysis of accurate H+H2 resonances for low partial waves

Cuccaro, Steven A.; Hipes, Paul G.; Kuppermann, Aron

doi:10.1016/0009-2614(89)87278-1

Cited by 62 publications

(21 citation statements)

References 28 publications

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“…[21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40] We have indicated, however, that for tetraatomic systems such row-orthonormal coordinates should have major advantages over the others, and we have presented the mathematical methods and conceptual ideas for formulating the tetraatomic problem in those coordinates.…”

Section: Discussionmentioning

confidence: 99%

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 1. Transformation Properties and Hamiltonian for Triatomic Systems

Kuppermann

1996

J. Phys. Chem.

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The formalism for triatomic reactive scattering using row-orthonormal hyperspherical coordinates is presented. The transformation properties of these coordinates under kinematic rotations and symmetry operations are derived, as is the Hamiltonian of the system. This formalism is compared with the one using symmetrized principal moment of inertia hyperspherical coordinates. Continuity conditions appropriate for the absence and presence of the geometric phase effect associated with conical intersections are considered. The potential application of these two sets of coordinates to tetraatomic systems is discussed. It is shown that the roworthonormal coordinates are well suited for the treatment of systems of four or more atoms.

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Section: Discussionmentioning

confidence: 99%

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 1. Transformation Properties and Hamiltonian for Triatomic Systems

Kuppermann

1996

J. Phys. Chem.

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“…32 In fact, it was only very recently 33,34 that a clear resonance signature was observed in any bimolecular reaction, i.e., FϩHD→DϩHF, and for that case it was clearly observed only because it was narrow, isolated, and occurred below the threshold for direct reaction. The HϩH 2 resonances are much more difficult to observe since they lie at fairly high energies and, according to theoretical estimates, [35][36][37] are extremely short lived, Ͻ20 fs. ͑However, when the GP is included, there is evidence that certain resonance states may have much longer lifetimes.…”

Section: Introductionmentioning

confidence: 99%

A fully state- and angle-resolved study of the H+HD→D+H2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics

Chao

Harich

Dai

et al. 2002

The Journal of Chemical Physics

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We present the results of a joint experimental and theoretical investigation of the reaction dynamics of the HϩHD→DϩH 2 chemical reaction. The experiment was performed using a crossed molecular beam apparatus that employed the Rydberg-atom time-of-flight detection scheme for the product D atom. The photolysis of a HI precursor molecule produced a beam source of hot H atoms, which, when crossed with a cold HD beam, yielded two well-defined center-of-mass collision energies, E C ϭ0.498 and 1.200 eV. The resolution of the experiment was sufficient to allow the measurement of the rovibrationally state-resolved differential cross section from the ground state of the HD reagent. The reaction was modeled theoretically using a converged coupled channel scattering calculation employing the BKMP2 potential energy surface: The S matrix was computed on a grid of 56 energies in the range E C ϭ0.245-1.551 eV. It is found that the experimental and theoretical state-to-state differential cross sections are in quantitative agreement at the two experimental energies. The geometric phase, which was not included in the calculation, is apparently not required at the energies considered. The spin statistics for the two identical protons is observed to have a dramatic effect on the rotational distribution of H 2 products, giving rise to a saw-toothed distribution with odd-jЈϾeven-jЈ. The differential cross section for several of the product states exhibited a dramatic forward peak that may be the signature of trapped quantum states near the saddle point. A detailed analysis of the reaction attributes is presented based on the energy dependence of the computed S matrix.

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“…(6.14), to the resonances (1,0°,0), ( I, II ,0), and (1,2°,0) reported in Ref. 61 for the LSTH surface one finds a = -5 me V. According to Eqs. (6.15a) and (6.15b) the (1,2 2 ,0) resonance is expected to lie at lOme V above the (1,2°,0), in agreement with predictions of Colton and Schatz.…”

Section: V=vx+vymentioning

confidence: 56%

Separation and semiclassical quantization of bending motion near linear geometries of a triatom

Natanson

1990

The Journal of Chemical Physics

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It is shown that separation of internal bending motion from other degrees of freedom in the vicinity of li~ear confi~rations of a triatom leads to the one-dimensional Schr6dinger equation for the centnfugal OSCIllator for a very broad family of coordinate transformations. This feat~re makes the ap~roach especially attractive for semiclassical quantization of bending motIon, compared wIth the alternative, broadly used approach treating bending motion as two mutua~ly perpendic~lar bending modes. Significant errors due to the neglect of the quartic pote~tlal term coupl.mg th~ mutually perpendicular bending modes are demonstrated using bendmg ~esonances .m partIal cross ~ections for the H + H2 exchange reaction as an example.Another Important Issue addressed m the paper is how the choice of rotating axes affects the rotat~onal energy. It is shown th~t the correct expression for the rotational energy is obtained only If the body-fixed axes are dIrected along the principal inertia axes of the triatom in its accessible nearly linear configurations.

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Symmetry analysis of accurate H+H2 resonances for low partial waves

Cited by 62 publications

References 28 publications

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 1. Transformation Properties and Hamiltonian for Triatomic Systems

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 1. Transformation Properties and Hamiltonian for Triatomic Systems

A fully state- and angle-resolved study of the H+HD→D+H2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics

Separation and semiclassical quantization of bending motion near linear geometries of a triatom

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