Quantum reactive scattering via the log derivative version of the Kohn variational principle: General theory for bimolecular chemical reactions

David E. Manolopoulos; Michael D’Mello; Robert E. Wyatt

doi:10.1063/1.457428

Quantum reactive scattering via the log derivative version of the Kohn variational principle: General theory for bimolecular chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.457428 ◽

1989 ◽

Vol 91 (10) ◽

pp. 6096-6102 ◽

Cited By ~ 68

Author(s):

David E. Manolopoulos ◽

Michael D’Mello ◽

Robert E. Wyatt

Keyword(s):

Variational Principle ◽

General Theory ◽

Chemical Reactions ◽

Reactive Scattering ◽

Quantum Reactive Scattering

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A comment on quantum reactive scattering via the S matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2→HD+H

The Journal of Chemical Physics ◽

10.1063/1.458313 ◽

1990 ◽

Vol 92 (10) ◽

pp. 6335-6336 ◽

Cited By ~ 7

Author(s):

M. Baer ◽

H. Kornweitz ◽

A. Persky

Keyword(s):

Variational Principle ◽

Cross Sections ◽

Reactive Scattering ◽

Matrix Version ◽

S Matrix ◽

Quantum Reactive Scattering

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State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H2O→H2+OH abstraction reaction

The Journal of Chemical Physics ◽

10.1063/1.2217439 ◽

2006 ◽

Vol 125 (13) ◽

pp. 133102 ◽

Cited By ~ 53

Author(s):

Dong H. Zhang

Keyword(s):

Differential Cross Section ◽

Cross Section ◽

Chemical Reactions ◽

Differential Cross ◽

Reactive Scattering ◽

Abstraction Reaction ◽

Quantum Reactive Scattering

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Quantum reactive scattering: Diabatic approach to the dynamics of chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.467598 ◽

1994 ◽

Vol 101 (4) ◽

pp. 2836-2849 ◽

Cited By ~ 12

Author(s):

Seokmin Shin ◽

John C. Light

Keyword(s):

Chemical Reactions ◽

Reactive Scattering ◽

Quantum Reactive Scattering

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Quantum reactive scattering via the S‐matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H

The Journal of Chemical Physics ◽

10.1063/1.457650 ◽

1989 ◽

Vol 91 (3) ◽

pp. 1528-1547 ◽

Cited By ~ 243

Author(s):

John Z. H. Zhang ◽

William H. Miller

Keyword(s):

Variational Principle ◽

Cross Sections ◽

Reactive Scattering ◽

Matrix Version ◽

S Matrix ◽

Quantum Reactive Scattering

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Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+H2(ν1=j1=0)→H2(ν2=1, j2= 1, 3) + H in the energy range Etotal = 0.9–1.4 eV

Chemical Physics Letters ◽

10.1016/0009-2614(88)85244-8 ◽

1988 ◽

Vol 153 (6) ◽

pp. 465-470 ◽

Cited By ~ 100

Author(s):

John Z.H. Zhang ◽

William H. Miller

Keyword(s):

Variational Principle ◽

Energy Range ◽

Cross Sections ◽

Reactive Scattering ◽

Matrix Version ◽

S Matrix ◽

Quantum Reactive Scattering

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S-matrix version of the Hulthe´n–Kohn variational principle for quantum reactive scattering using finite elements Concepts, discretizations and internal basis sets

Journal of the Chemical Society Faraday Transactions ◽

10.1039/a606009i ◽

1997 ◽

Vol 93 (6) ◽

pp. 1027-1035 ◽

Cited By ~ 6

Author(s):

Ralph Jaquet ◽

Andreas Kumpf ◽

Martin Heinen

Keyword(s):

Variational Principle ◽

Finite Elements ◽

Basis Sets ◽

Reactive Scattering ◽

Matrix Version ◽

S Matrix ◽

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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Catalysis in Chemical Reactions: General Theory of Catalysis

Micellar Catalysis ◽

10.1201/9781420015843-5 ◽

2006 ◽

pp. 109-222

Keyword(s):

General Theory ◽

Chemical Reactions

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Alternating current polarography: an extension of the general theory for systems with coupled first-order homogeneous chemical reactions

Analytical Chemistry ◽

10.1021/ac60269a021 ◽

1968 ◽

Vol 40 (13) ◽

pp. 1959-1966 ◽

Cited By ~ 30

Author(s):

Thomas G. McCord ◽

Donald E. Smith

Keyword(s):

General Theory ◽

Chemical Reactions ◽

Alternating Current ◽

First Order ◽

Homogeneous Chemical

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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 via the log derivative version of the Kohn variational principle: General theory for bimolecular chemical reactions

A comment on quantum reactive scattering via the S matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2→HD+H

State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H2O→H2+OH abstraction reaction

Quantum reactive scattering: Diabatic approach to the dynamics of chemical reactions

Quantum reactive scattering via the S‐matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H

Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+H2(ν1=j1=0)→H2(ν2=1, j2= 1, 3) + H in the energy range Etotal = 0.9–1.4 eV

S-matrix version of the Hulthe´n–Kohn variational principle for quantum reactive scattering using finite elements Concepts, discretizations and internal basis sets

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

Catalysis in Chemical Reactions: General Theory of Catalysis

Alternating current polarography: an extension of the general theory for systems with coupled first-order homogeneous chemical reactions

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

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