Extension of the Launay Quantum Reactive Scattering Code and Direct Computation of Time Delays

Erwan Privat; Grégoire Guillon; Pascal Honvault

doi:10.1021/acs.jctc.9b00635

Extension of the Launay Quantum Reactive Scattering Code and Direct Computation of Time Delays

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00635 ◽

2019 ◽

Vol 15 (10) ◽

pp. 5194-5198

Author(s):

Erwan Privat ◽

Grégoire Guillon ◽

Pascal Honvault

Keyword(s):

Time Delays ◽

Reactive Scattering ◽

Direct Computation ◽

Quantum Reactive Scattering

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Extension of the Pack–Parker quantum reactive scattering method to include direct calculation of time delays

The Journal of Chemical Physics ◽

10.1063/1.459268 ◽

1990 ◽

Vol 93 (12) ◽

pp. 8793-8797 ◽

Cited By ~ 17

Author(s):

Zareh Darakjian ◽

Edward F. Hayes

Keyword(s):

Time Delays ◽

Direct Calculation ◽

Scattering Method ◽

Reactive Scattering ◽

Quantum Reactive Scattering

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Quantum reactive scattering studies of the CN + H2 → HCN + H reaction: the role of the non-reactive CN bond

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01444-3 ◽

1997 ◽

Vol 265 (3-5) ◽

pp. 410-417 ◽

Cited By ~ 16

Author(s):

Toshiyuki Takayanagi ◽

George C. Schatz

Keyword(s):

Reactive Scattering ◽

Quantum Reactive Scattering

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Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v′,j′)

Chemical Physics ◽

10.1016/j.chemphys.2018.07.001 ◽

2018 ◽

Vol 515 ◽

pp. 387-399 ◽

Cited By ~ 4

Author(s):

Brian K. Kendrick

Keyword(s):

Exchange Reaction ◽

Hydrogen Exchange ◽

Reactive Scattering ◽

Quantum Reactive Scattering

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Quantum reactive scattering with a deep well: Time‐dependent calculation for H+O2reaction and bound state characterization for HO2

The Journal of Chemical Physics ◽

10.1063/1.467551 ◽

1994 ◽

Vol 101 (5) ◽

pp. 3671-3678 ◽

Cited By ~ 208

Author(s):

Dong H. Zhang ◽

John Z. H. Zhang

Keyword(s):

Bound State ◽

Time Dependent ◽

Reactive Scattering ◽

Deep Well ◽

Quantum Reactive Scattering

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Non-adiabatic quantum reactive scattering in hyperspherical coordinates

The Journal of Chemical Physics ◽

10.1063/1.5014989 ◽

2018 ◽

Vol 148 (4) ◽

pp. 044116 ◽

Cited By ~ 17

Author(s):

Brian K. Kendrick

Keyword(s):

Reactive Scattering ◽

Hyperspherical Coordinates ◽

Quantum Reactive Scattering

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Reduced dimensionality theory of quantum reactive scattering

The Journal of Physical Chemistry ◽

10.1021/j100166a014 ◽

1991 ◽

Vol 95 (13) ◽

pp. 4960-4968 ◽

Cited By ~ 330

Author(s):

Joel M. Bowman

Keyword(s):

Reactive Scattering ◽

Reduced Dimensionality ◽

Dimensionality Theory ◽

Quantum Reactive Scattering

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Progress of basis optimization techniques in variational calculation of quantum reactive scattering

The Journal of Chemical Physics ◽

10.1063/1.460442 ◽

1991 ◽

Vol 94 (9) ◽

pp. 6047-6054 ◽

Cited By ~ 31

Author(s):

John Z. H. Zhang

Keyword(s):

Variational Calculation ◽

Optimization Techniques ◽

Reactive Scattering ◽

Quantum Reactive Scattering

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A three dimensional quantum reactive scattering study of the I+HI reaction and of the IHI− photodetachment spectrum

The Journal of Chemical Physics ◽

10.1063/1.456578 ◽

1989 ◽

Vol 90 (9) ◽

pp. 4847-4854 ◽

Cited By ~ 40

Author(s):

George C. Schatz

Keyword(s):

Three Dimensional ◽

Reactive Scattering ◽

Scattering Study ◽

Photodetachment Spectrum ◽

Quantum Reactive Scattering

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Multilevel adaptive technique for quantum reactive scattering

The Journal of Chemical Physics ◽

10.1063/1.452865 ◽

1987 ◽

Vol 87 (8) ◽

pp. 4519-4531 ◽

Cited By ~ 17

Author(s):

Csilla Duneczky ◽

Robert E. Wyatt

Keyword(s):

Reactive Scattering ◽

Adaptive Technique ◽

Quantum Reactive Scattering

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Treatment of thetμ+D2reaction by the methods of quantum reactive scattering

Physical Review A ◽

10.1103/physreva.61.052713 ◽

2000 ◽

Vol 61 (5) ◽

Cited By ~ 3

Author(s):

V. Zeman ◽

E. A. G. Armour ◽

R. T Pack

Keyword(s):

Reactive Scattering ◽

Quantum Reactive Scattering

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Extension of the Launay Quantum Reactive Scattering Code and Direct Computation of Time Delays

Extension of the Pack–Parker quantum reactive scattering method to include direct calculation of time delays

Quantum reactive scattering studies of the CN + H2 → HCN + H reaction: the role of the non-reactive CN bond

Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v′,j′)

Quantum reactive scattering with a deep well: Time‐dependent calculation for H+O2reaction and bound state characterization for HO2

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

Reduced dimensionality theory of quantum reactive scattering

Progress of basis optimization techniques in variational calculation of quantum reactive scattering

A three dimensional quantum reactive scattering study of the I+HI reaction and of the IHI− photodetachment spectrum

Multilevel adaptive technique for quantum reactive scattering

Treatment of thetμ+D2reaction by the methods of quantum reactive scattering

Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v′,j′)