Bound and quasi-bound states of the Li?FH van der Waals molecule

Burcl, Rudolf; Piecuch, Piotr; Špirko, V.; Bludský, Ota

doi:10.1002/1097-461x(2000)80:4/5<916::aid-qua41>3.0.co;2-v

Cited by 14 publications

(1 citation statement)

References 74 publications

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“…A more detailed study is applied to the Li + HF → LiF( v ′, j ′) + H reaction. This system constitutes a benchmark for reactive scattering calculations since it is one of the lightest reaction involving three different atoms, allowing quite reliable potential energy surface (PES) calculations, for the ground − and excited states. , Experimentally, there are collisional − as well as transition-state spectroscopy studies. Simulations of spectroscopic processes give detailed information about the electronic curve crossings giving rise to reaction barriers; infrared excitation of the complex between reactants , can be used to probe the ground electronic state, electronic spectroscopy probes the upper electronic states, ,,− and electronic predissociation studies give information on the nonadiabatic couplings. − Theoretically, reactive collisions are the most studied processes in this system, including QCT, ,− quantum TI, ,− as well as time-dependent WP − calculations.…”

Section: Introductionmentioning

confidence: 99%

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

et al. 2009

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The state-to-state differential cross sections for some atom + diatom reactions have been calculated using a new wave packet code, MAD-WAVE3, which is described in some detail and uses either reactant or product Jacobi coordinates along the propagation. In order to show the accuracy and efficiency of the coordinate transformation required when using reactant Jacobi coordinates, as recently proposed [ J. Chem. Phys. 2006 , 125 , 054102 ], the method is first applied to the H + D(2) reaction as a benchmark, for which exact time-independent calculations are also performed. It is found that the use of reactant coordinates yields accurate results, with a computational effort slightly lower than that when using product coordinates. The H(+) + D(2) reaction, with the same masses but a much deeper insertion well, is also studied and exhibits a completely different mechanism, a complex-forming one which can be treated by statistical methods. Due to the longer range of the potential, product Jacobi coordinates are more efficient in this case. Differential cross sections for individual final rotational states of the products are obtained based on exact dynamical calculations for some selected total angular momenta, combined with the random phase approximation to save the high computational time required to calculate all partial waves with very long propagations. The results obtained are in excellent agreement with available exact time-independent calculations. Finally, the method is applied to the Li + HF system for which reactant coordinates are very well suited, and quantum differential cross sections are not available. The results are compared with recent quasiclassical simulations and experimental results [J. Chem. Phys. 2005, 122, 244304]. Furthermore, the polarization of the product angular momenta is also analyzed as a function of the scattering angle.

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Section: Introductionmentioning

confidence: 99%

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

et al. 2009

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Isotope effects on product polarization and reaction mechanism in the Li+HF(v=0,j=0)→LiF+H reaction

Yue

Wang

2012

Chemical Physics

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Transition state spectroscopy of the excited electronic states of LiHF

Sanz-Sanz

Roncero

Paniagua

et al. 2002

Chemical Physics Letters

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In this work the LiHF(A,B,BЈ←X) electronic spectrum is simulated and compared with the experimental one obtained by Hudson et al. ͓J. Chem. Phys. 113, 9897 ͑2000͔͒. High level ab initio calculations of three 2 AЈ and one 2 AЉ electronic states have been performed using a new atomic basis set and for a large number of nuclear configurations ͑about 6000͒. Four analytic global potential energy surfaces have been fitted. The spectrum involved very excited rovibrational states, close to the first dissociation limit, at high total angular momentum. Two different methods have been used, one based on bound state and the second one on wave packet calculations. Different alternatives have been used to simulate the relatively high temperatures involved. The agreement obtained with the experimental spectrum is very good allowing a very simple assignment of the peaks. They are due to bending progressions on the three excited electronic states. A simple model is used in which only rotational degrees of freedom are included, which simulates the spectrum in excellent agreement with the experimental one, providing a nice physical interpretation. Moreover, the remaining theoretical/experimental discrepancies have been attributed to nonadiabatic effects through the extension of this model to a diabatic representation of excited coupled electronic states.

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Bound and quasi-bound states of the Li?FH van der Waals molecule

Cited by 14 publications

References 74 publications

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

Isotope effects on product polarization and reaction mechanism in the Li+HF(v=0,j=0)→LiF+H reaction

Transition state spectroscopy of the excited electronic states of LiHF

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Bound and quasi-bound states of the Li?FH van der Waals molecule

Cited by 14 publications

References 74 publications

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples

Isotope effects on product polarization and reaction mechanism in the Li+HF(v=0,j=0)→LiF+H reaction

Transition state spectroscopy of the excited electronic states of LiHF

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Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples