Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD

Zhao, Bin; Sun, Zhigang; Guo, Hua

doi:10.1063/1.4898100

Title: Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H ₂ /D ₂ + OH → H/D + H ₂ O/HOD

Authors:

Zhao, Bin ^[1]; Sun, Zhigang ^[2]; Guo, Hua ^[1]

Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Publication Date:: Tue Oct 21 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1224231

Grant/Contract Number:: FG02-05ER15694

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 15; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhao, Bin, Sun, Zhigang, and Guo, Hua. Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4898100.

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                    Zhao, Bin, Sun, Zhigang, & Guo, Hua. Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD.  United States.  https://doi.org/10.1063/1.4898100

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                    Zhao, Bin, Sun, Zhigang, and Guo, Hua. Tue .  
"Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD".  United States.  https://doi.org/10.1063/1.4898100.

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@article{osti_1224231,

  title        = {Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD},

  author       = {Zhao, Bin and Sun, Zhigang and Guo, Hua},

  abstractNote = {},

  doi          = {10.1063/1.4898100},

  journal      = {Journal of Chemical Physics},

  number       = 15,

  volume       = 141,

  place        = {United States},

  year         = {Tue Oct 21 00:00:00 EDT 2014},

  month        = {Tue Oct 21 00:00:00 EDT 2014}

}

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Title: Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD

Citation Formats

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Quantum wavepacket method for state-to-state reactive cross sections journal, January 2001

Accurate quantum calculation for the benchmark reaction H 2 +OH→H 2 O +H in five‐dimensional space: Reaction probabilities for J =0 journal, October 1993

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model journal, June 2013

Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants journal, September 1974

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H 2 O → OH + H 2 journal, August 2011

The dynamics of the D2 + OH → HOD + D reaction: A combined theoretical and experimental study journal, January 2012

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates journal, February 2010

Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach journal, August 2006

Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets journal, August 1995

Quantum flux operators and thermal rate constant: Collinear H+H 2 journal, April 1988

Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS journal, October 2003

Observation of Feshbach Resonances in the F + H2 -> HF + H Reaction journal, March 2006

Cumulative reaction probability via transition state wave packets journal, April 1996

State-specific reaction probabilities from a DVR-ABC Green function journal, April 1993

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 journal, October 2006

Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach journal, November 2005

Quantum Dynamics of Chemical Reactions book, August 2007

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept journal, June 2011

Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H journal, July 2001

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction journal, July 1994

Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D journal, July 2011

Further partitioning of the reactant‐product decoupling equations of state‐to‐state reactive scattering and their solution by the time‐independent wave‐packet method journal, November 1997

Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of O ( D 1 ) + HD ( Σ g + 1 , v ′ = 0 , j ′ = 0 ) → OH ( Π 2 , v ′ ′ , N ′ ′ ) + D ( S 2 ) journal, March 2006

Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction journal, January 1996

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit journal, January 2014

Solution of the Schrödinger equation by a spectral method journal, September 1982

Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD + OH → H 2 O + D reaction journal, April 2012

Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets journal, June 2014

Discrete-Variable Representations and their Utilization book, January 2000

State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H2O→H2+OH abstraction reaction journal, October 2006

Scattering Theory of Waves and Particles book, January 1982

Reactant–product decoupling approach to state-to-state dynamics calculation for bimolecular reaction and unimolecular fragmentation journal, January 1998

Fast Pseudospectral Algorithm in Curvilinear Coordinates book, January 1993

State-to-state reaction probabilities within the quantum transition state framework journal, February 2012

A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants journal, February 1997

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A -Band journal, March 2014

Quantum dynamics of complex-forming bimolecular reactions journal, January 2012

State-to-state reactive scattering in six dimensions using reactant–product decoupling: OH + H2 → H2O + H (J = 0) journal, January 2011

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H 2 O (X = H, F, O( 3 P), and Cl) Reactions journal, September 2013

Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering journal, January 1998

Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH→H+H2O and D2+OH→D+DOH journal, March 1998

Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers journal, January 2014

The cumulative reaction probability for the H2 + OH reaction journal, January 1997

State-to-State Dynamics of Elementary Bimolecular Reactions journal, May 2007

Communication: State-to-state quantum dynamics study of the OH + CO → H + CO 2 reaction in full dimensions ( J = 0) journal, October 2011

Direct calculation of cumulative reaction probabilities from Chebyshev correlation functions journal, April 2002

A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method journal, February 1992

Energy Dependence of State-to-State Reaction Probabilities for H 2 + OH → H + H 2 O in Six Dimensions journal, January 1996

State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method journal, August 2014

A new time‐dependent approach to the direct calculation of reaction rates journal, June 1995

Correlation functions for fully or partially state-resolved reactive scattering calculations journal, June 2014

Theories of reactive scattering journal, October 2006

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments journal, August 2006

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH 4 → H 2 + CH 3 reaction ( J = 0) journal, January 2013

A six dimensional quantum study for atom–triatom reactions: The H+H 2 O→H 2 +OH reaction journal, March 1996

Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics journal, July 2008

Title: Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H ₂ /D ₂ + OH → H/D + H ₂ O/HOD

Dynamical Resonances Accessible Only by Reagent Vibrational Excitation in the F + HD->HF + D Reaction
journal, December 2013

State-To-State Integral Cross Section for the $H + H_{2} O \to H_{2} + O H$ Abstraction Reaction
journal, December 2002

Quantum approaches to polyatomic reaction dynamics
journal, March 2013

ABC: a quantum reactive scattering program
journal, December 2000

A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O ₂ Reaction ^†
journal, April 2009

Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary conditions
journal, March 1992

Quantum mechanical three‐dimensional wavepacket study of the Li+HF→LiF+H reaction
journal, May 1996

A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H ₂ → H ₂ O + H
journal, August 2013

Quantum mechanical rate constants for bimolecular reactions
journal, November 1983

Thermal flux based analysis of state-to-state reaction probabilities
journal, May 2012

Calculation of reaction probabilities using wavepackets
journal, March 1997

The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates
journal, September 1992

ARPACK Users' Guide
book, January 1998

The cumulative reaction probability as eigenvalue problem
journal, September 1993

Chemical reaction dynamics with molecular beams
journal, February 2000

A reactant‐product decoupling method for state‐to‐state reactive scattering
journal, October 1996

Quantum state‐to‐state reaction probabilities for the H+H ₂ O→H ₂ +OH reaction in six dimensions
journal, July 1996

State‐to‐state time‐dependent quantum calculation for reaction H ₂ +OH→H+H ₂ O in six dimensions
journal, September 1996

Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD → ABC + D Reactions ^†
journal, April 2009

Quantum wavepacket method for state-to-state reactive cross sections
journal, January 2001

Accurate quantum calculation for the benchmark reaction H ₂ +OH→H ₂ O +H in five‐dimensional space: Reaction probabilities for J =0
journal, October 1993

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model
journal, June 2013

Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants
journal, September 1974

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H ₂ O → OH + H ₂
journal, August 2011

The dynamics of the D2 + OH → HOD + D reaction: A combined theoretical and experimental study
journal, January 2012

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
journal, February 2010

Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach
journal, August 2006

Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets
journal, August 1995

Quantum flux operators and thermal rate constant: Collinear H+H ₂
journal, April 1988

Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS
journal, October 2003

Observation of Feshbach Resonances in the F + H2 -> HF + H Reaction
journal, March 2006

Cumulative reaction probability via transition state wave packets
journal, April 1996

State-specific reaction probabilities from a DVR-ABC Green function
journal, April 1993

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
journal, October 2006

Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
journal, November 2005

Quantum Dynamics of Chemical Reactions
book, August 2007

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
journal, June 2011

Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
journal, July 2001

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H ₂ +OH reaction
journal, July 1994

Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
journal, July 2011

Further partitioning of the reactant‐product decoupling equations of state‐to‐state reactive scattering and their solution by the time‐independent wave‐packet method
journal, November 1997

Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of $O ({}^{1}D) + HD ({}^{1}Σ_{g}^{+}, v^{'} = 0, j^{'} = 0) \to OH ({}^{2}Π, v^{''}, N^{''}) + D ({}^{2}S)$
journal, March 2006

Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O ₂ Reaction
journal, January 1996

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit
journal, January 2014

Solution of the Schrödinger equation by a spectral method
journal, September 1982

Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD + OH → H ₂ O + D reaction
journal, April 2012

Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets
journal, June 2014

Discrete-Variable Representations and their Utilization
book, January 2000

State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H2O→H2+OH abstraction reaction
journal, October 2006

Scattering Theory of Waves and Particles
book, January 1982

Reactant–product decoupling approach to state-to-state dynamics calculation for bimolecular reaction and unimolecular fragmentation
journal, January 1998

Fast Pseudospectral Algorithm in Curvilinear Coordinates
book, January 1993

State-to-state reaction probabilities within the quantum transition state framework
journal, February 2012

A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
journal, February 1997

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A -Band
journal, March 2014

Quantum dynamics of complex-forming bimolecular reactions
journal, January 2012

State-to-state reactive scattering in six dimensions using reactant–product decoupling: OH + H2 → H2O + H (J = 0)
journal, January 2011

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H ₂ O (X = H, F, O( ³ P), and Cl) Reactions
journal, September 2013

Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering
journal, January 1998

Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH→H+H2O and D2+OH→D+DOH
journal, March 1998

Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers
journal, January 2014

The cumulative reaction probability for the H2 + OH reaction
journal, January 1997

State-to-State Dynamics of Elementary Bimolecular Reactions
journal, May 2007

Communication: State-to-state quantum dynamics study of the OH + CO → H + CO ₂ reaction in full dimensions ( J = 0)
journal, October 2011

Direct calculation of cumulative reaction probabilities from Chebyshev correlation functions
journal, April 2002

A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
journal, February 1992

Energy Dependence of State-to-State Reaction Probabilities for H ₂ + OH → H + H ₂ O in Six Dimensions
journal, January 1996

State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method
journal, August 2014

A new time‐dependent approach to the direct calculation of reaction rates
journal, June 1995

Correlation functions for fully or partially state-resolved reactive scattering calculations
journal, June 2014

Theories of reactive scattering
journal, October 2006

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments
journal, August 2006

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH ₄ → H ₂ + CH ₃ reaction ( J = 0)
journal, January 2013

A six dimensional quantum study for atom–triatom reactions: The H+H ₂ O→H ₂ +OH reaction
journal, March 1996

Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics
journal, July 2008