Flux analysis for calculating reaction probabilities with real wave packets

Meijer, Anthony J. H. M.; Goldfield, Evelyn M.; Gray, Stephen K.; Balint‐Kurti, Gabriel G.

doi:10.1016/s0009-2614(98)00743-x

Cited by 140 publications

(105 citation statements)

References 19 publications

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“…The real wavepacket approach 41,66 has been used in the present work. This approach requires that the spectrum of the Hamiltonian operator ͑i.e., the range of energies encompassed by the grid or basis functions͒ is scaled and shifted, such that it lies between −1 and 1.…”

Section: A Limiting the Coriolis Coupling Potential In The Presence mentioning

confidence: 99%

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

Hankel

Smith²,

Allan³

et al. 2006

The Journal of Chemical Physics

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Reaction cross sections for the H+D 2 (ν 0 =1)→HD+D and D+H 2 (ν 0 =1)→DH+H systems. A multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation study J. Chem. Phys. 116, 10641 (2002) State-to-state differential cross sections have been calculated for the hydrogen exchange reaction, H+H 2 → H 2 + H, using five different high quality potential energy surfaces with the objective of examining the sensitivity of these detailed cross sections to the underlying potential energy surfaces. The calculations were performed using a new parallel computer code, DIFFREALWAVE. The code is based on the real wavepacket approach of Gray and Balint-Kurti ͓J. Chem. Phys. 108, 950 ͑1998͔͒. The calculations are parallelized over the helicity quantum number ⍀Ј ͑i.e., the quantum number for the body-fixed z component of the total angular momentum͒ and wavepackets for each J , ⍀Ј set are assigned to different processors, similar in spirit to the Coriolis-coupled processors approach of Goldfield and Gray ͓Comput. Phys. Commun. 84, 1 ͑1996͔͒. Calculations for J =0-24 have been performed to obtain converged state-to-state differential cross sections in the energy range from 0.4 to 1.2 eV. The calculations employ five different potential energy surfaces, the BKMP2 surface and a hierarchical family of four new ab initio surfaces ͓S. L. Mielke, et al., J. Chem. Phys. 116, 4142 ͑2002͔͒. This family of four surfaces has been calculated using three different hierarchical sets of basis functions and also an extrapolation to the complete basis set limit, the so called CCI surface. The CCI surface is the most accurate surface for the H 3 system reported to date. Our calculations of differential cross sections are the first to be reported for the A2, A3, A4, and CCI surfaces. They show that there are some small differences in the cross sections obtained from the five different surfaces, particularly at higher energies. The calculations also show that the BKMP2 performs well and gives cross sections in very good agreement with the results from the CCI surface, displaying only small divergences at higher energies.

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Section: A Limiting the Coriolis Coupling Potential In The Presence mentioning

confidence: 99%

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

Hankel

Smith²,

Allan³

et al. 2006

The Journal of Chemical Physics

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“…Because we are interested in detailed product properties, rather than keeping a reactant coordinate representation to propagate the wave packet and analyzing it along a cut corresponding to a large fixed BC vibrational coordinate [23,24], we found it more appropriate to use product coordinates. Accordingly, to determine product properties the wave packet is analyzed in terms of the final diatomic molecule AB.…”

Section: Wave Packet Approachmentioning

confidence: 99%

Wave packet calculations for the Cl + H₂ reaction

Skouteris

Laganá

Capecchi

et al. 2003

Int J of Quantum Chemistry

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Time-dependent quantum mechanical calculations have been carried out to estimate the convergence with the total angular momentum quantum number J of the reactive cross-sections for the reaction Cl ϩ H 2 using product Jacobi coordinates. The potential energy surface used for the calculations is that of Capecchi and Werner (to be published) developed recently. The theoretical predictions are compared with results of previous theoretical studies.

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“…The wave packet is analyzed in the asymptotic region of the product channel at R = R ∞ . The reaction probability for the production of a specific final vibrational-rotational state from a specified initial reactant level is given by 24 :…”

Section: Theorymentioning

confidence: 99%

Time‐dependent quantum study of H(²S) + FO(²Π) → OH(²Π) + F(²P) reaction on the 1³A′ and 1³A″ states

2010

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The dynamics of the H((2)S) + FO((2)Pi) --> OH((2)Pi) + F((2)P) reaction on the adiabatic potential energy surface of the 1(3)A' and 1(3)A'' states is investigated. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by using the quantum mechanical real wave packet method. The integral cross sections and initial state selected reaction rate constants have been obtained from the corresponding J = 0 reaction probabilities by means of the simple J-Shifting technique. The initial state-selected reaction probabilities and reaction cross section do not manifest any sharp oscillations and the initial state selected reaction rate constants are sensitive to the temperature.

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Flux analysis for calculating reaction probabilities with real wave packets

Cited by 140 publications

References 19 publications

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

Wave packet calculations for the Cl + H₂ reaction

Time‐dependent quantum study of H(²S) + FO(²Π) → OH(²Π) + F(²P) reaction on the 1³A′ and 1³A″ states

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Flux analysis for calculating reaction probabilities with real wave packets

Cited by 140 publications

References 19 publications

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE

Wave packet calculations for the Cl + H2 reaction

Time‐dependent quantum study of H(2S) + FO(2Π) → OH(2Π) + F(2P) reaction on the 13A′ and 13A″ states

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Wave packet calculations for the Cl + H₂ reaction

Time‐dependent quantum study of H(²S) + FO(²Π) → OH(²Π) + F(²P) reaction on the 1³A′ and 1³A″ states