A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction
Abstract
Here, an efficient and accurate wave packet method is proposed for the calculation of the state-to-state S-matrix elements in bimolecular reactions involving four atoms. This approach propagates an initial state specific wave packet in reactant Jacobi coordinates. The projection in product channels is carried out on projection planes, which have one less degree of freedom, by transforming both the time-dependent wave packet and final product states into a set of intermediate coordinates. This reactant-coordinate-based method is more efficient than product-coordinate-based methods because it typically requires a smaller number of basis functions or grid points and allows the determination of S-matrix elements for multiple product channels from a single propagation. This method is demonstrated in calculating the (Jtot = 0) state-to-state S-matrix elements for both the abstraction and exchange channels of the H + H2O reaction.
- Authors:
-
- Univ. of New Mexico, Albuquerque, NM (United States)
- Chinese Academy of Sciences, Dalian (China)
- Publication Date:
- Research Org.:
- Univ. of New Mexico, Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1469675
- Alternate Identifier(s):
- OSTI ID: 1237868
- Grant/Contract Number:
- FG02-05ER15694
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 144; Journal Issue: 6; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Zhao, Bin, Sun, Zhigang, and Guo, Hua. A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction. United States: N. p., 2016.
Web. doi:10.1063/1.4941671.
Zhao, Bin, Sun, Zhigang, & Guo, Hua. A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction. United States. https://doi.org/10.1063/1.4941671
Zhao, Bin, Sun, Zhigang, and Guo, Hua. 2016.
"A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction". United States. https://doi.org/10.1063/1.4941671. https://www.osti.gov/servlets/purl/1469675.
@article{osti_1469675,
title = {A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction},
author = {Zhao, Bin and Sun, Zhigang and Guo, Hua},
abstractNote = {Here, an efficient and accurate wave packet method is proposed for the calculation of the state-to-state S-matrix elements in bimolecular reactions involving four atoms. This approach propagates an initial state specific wave packet in reactant Jacobi coordinates. The projection in product channels is carried out on projection planes, which have one less degree of freedom, by transforming both the time-dependent wave packet and final product states into a set of intermediate coordinates. This reactant-coordinate-based method is more efficient than product-coordinate-based methods because it typically requires a smaller number of basis functions or grid points and allows the determination of S-matrix elements for multiple product channels from a single propagation. This method is demonstrated in calculating the (Jtot = 0) state-to-state S-matrix elements for both the abstraction and exchange channels of the H + H2O reaction.},
doi = {10.1063/1.4941671},
url = {https://www.osti.gov/biblio/1469675},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 6,
volume = 144,
place = {United States},
year = {Thu Feb 11 00:00:00 EST 2016},
month = {Thu Feb 11 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
State-To-State Integral Cross Section for the Abstraction Reaction
journal, December 2002
- Zhang, Dong H.; Xie, Daiqian; Yang, Minghui
- Physical Review Letters, Vol. 89, Issue 28
Loss of Memory in H + CH 4 → H 2 + CH 3 State-to-State Reactive Scattering
journal, January 2015
- Welsch, Ralph; Manthe, Uwe
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 3
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
- Sun, Zhigang; Lin, Xin; Lee, Soo-Y.
- The Journal of Physical Chemistry A, Vol. 113, Issue 16
Real wavepacket code for reactive scattering
journal, November 2008
- Mayneris, Jordi; González, Miguel; Gray, Stephen K.
- Computer Physics Communications, Vol. 179, Issue 10
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH 4 → H 2 + CH 3 reaction
journal, November 2014
- Welsch, Ralph; Manthe, Uwe
- The Journal of Chemical Physics, Vol. 141, Issue 17
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H 2 → H 2 O + H
journal, August 2013
- Cvitaš, Marko T.; Althorpe, Stuart C.
- The Journal of Chemical Physics, Vol. 139, Issue 6
A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks
journal, April 2013
- Chen, Jun; Xu, Xin; Xu, Xin
- The Journal of Chemical Physics, Vol. 138, Issue 15
Thermal flux based analysis of state-to-state reaction probabilities
journal, May 2012
- Welsch, Ralph; Manthe, Uwe
- Molecular Physics, Vol. 110, Issue 9-10
Fully quantal initial‐state‐selected reaction probabilities ( J =0) for a four‐atom system: H 2 ( v =0, 1, j =0)+OH( v =0,1, j =0)→H+H 2 O
journal, June 1994
- Neuhauser, Daniel
- The Journal of Chemical Physics, Vol. 100, Issue 12
A reactant‐product decoupling method for state‐to‐state reactive scattering
journal, October 1996
- Peng, Tong; Zhang, John Z. H.
- The Journal of Chemical Physics, Vol. 105, Issue 14
Quantum state‐to‐state reaction probabilities for the H+H 2 O→H 2 +OH reaction in six dimensions
journal, July 1996
- Zhang, Dong H.; Light, John C.
- The Journal of Chemical Physics, Vol. 105, Issue 3
State‐to‐state time‐dependent quantum calculation for reaction H 2 +OH→H+H 2 O in six dimensions
journal, September 1996
- Zhu, Wei; Dai, Jiqiong; Zhang, John Z. H.
- The Journal of Chemical Physics, Vol. 105, Issue 11
Quantum wavepacket method for state-to-state reactive cross sections
journal, January 2001
- Althorpe, Stuart C.
- The Journal of Chemical Physics, Vol. 114, Issue 4
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
- Jiang, Bin; Guo, Hua
- The Journal of Chemical Physics, Vol. 138, Issue 23
Effects of reagent rotation on the dynamics of the H2+OH reaction: A full dimension quantum study
journal, August 1998
- Zhang, Dong H.; Lee, Soo-Y.
- The Journal of Chemical Physics, Vol. 109, Issue 7
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
- Jiang, Bin; Xie, Daiqian; Guo, Hua
- The Journal of Chemical Physics, Vol. 135, Issue 8
Communication: State-to-state dynamics of the Cl + H 2 O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal
journal, June 2015
- Zhao, Bin; Sun, Zhigang; Guo, Hua
- The Journal of Chemical Physics, Vol. 142, Issue 24
The dynamics of the D2 + OH → HOD + D reaction: A combined theoretical and experimental study
journal, January 2012
- Liu, Shu; Xiao, Chunlei; Wang, Tao
- Faraday Discussions, Vol. 157
Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics
journal, December 2013
- Jiang, Bin; Guo, Hua
- The Journal of Chemical Physics, Vol. 139, Issue 22
Mode Specificity in the HCl + OH → Cl + H 2 O Reaction: Polanyi’s Rules vs Sudden Vector Projection Model
journal, January 2015
- Song, Hongwei; Guo, Hua
- The Journal of Physical Chemistry A, Vol. 119, Issue 5
Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
journal, February 2010
- Sun, Zhigang; Guo, Hua; Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 132, Issue 8
Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach
journal, August 2006
- Lin, Shi Ying; Guo, Hua
- Physical Review A, Vol. 74, Issue 2
The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple
journal, October 2014
- Guo, Hua; Jiang, Bin
- Accounts of Chemical Research, Vol. 47, Issue 12
Mode specificity in the H + H 2 O → H 2 + OH reaction: A full-dimensional quantum dynamics study
journal, May 2013
- Fu, Bina; Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 138, Issue 18
Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS
journal, October 2003
- Althorpe, Stuart C.; Clary, David C.
- Annual Review of Physical Chemistry, Vol. 54, Issue 1
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
- Hankel, Marlies; Smith, Sean C.; Allan, Robert J.
- The Journal of Chemical Physics, Vol. 125, Issue 16
Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
journal, July 2001
- Yang, Minghui; Zhang, Dong H.; Collins, Michael A.
- The Journal of Chemical Physics, Vol. 115, Issue 1
Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction
journal, July 1994
- Zhang, Dong H.; Zhang, John Z. H.
- The Journal of Chemical Physics, Vol. 101, Issue 2
Breakdown of the Spectator Model for the OH Bonds in Studying the Reaction
journal, August 2002
- Zhang, Dong H.; Yang, Minghui; Lee, Soo-Y.
- Physical Review Letters, Vol. 89, Issue 10
Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
journal, July 2011
- Xiao, C.; Xu, X.; Liu, S.
- Science, Vol. 333, Issue 6041
State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State
journal, December 2015
- Zhao, Bin; Sun, Zhigang; Guo, Hua
- Journal of the American Chemical Society, Vol. 137, Issue 50
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
- Althorpe, Stuart C.; Kouri, Donald J.; Hoffman, David K.
- The Journal of Chemical Physics, Vol. 107, Issue 19
Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of
journal, March 2006
- Yuan, Kaijun; Cheng, Yuan; Liu, Xianghong
- Physical Review Letters, Vol. 96, Issue 10
Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction
journal, January 1996
- Dai, Jiqiong; Zhang, John Z. H.
- The Journal of Physical Chemistry, Vol. 100, Issue 17
Solution of the Schrödinger equation by a spectral method
journal, September 1982
- Feit, M. D.; Fleck, J. A.; Steiger, A.
- Journal of Computational Physics, Vol. 47, Issue 3
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
- Liu, Shu; Xu, Xin; Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 136, Issue 14
Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets
journal, June 2014
- Zhao, Bin; Sun, Zhigang; Guo, Hua
- The Journal of Chemical Physics, Vol. 140, Issue 23
Discrete-Variable Representations and their Utilization
book, January 2000
- Light, John C.; Carrington, Jr., Tucker
- Advances in Chemical Physics
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
- Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 125, Issue 13
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
journal, October 2014
- Zhao, Bin; Sun, Zhigang; Guo, Hua
- The Journal of Chemical Physics, Vol. 141, Issue 15
Fast Pseudospectral Algorithm in Curvilinear Coordinates
book, January 1993
- Corey, G. C.; Tromp, J. W.; Lemoine, D.
- Numerical Grid Methods and Their Application to Schrödinger’s Equation
Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces
journal, March 2014
- Czakó, Gábor; Bowman, Joel M.
- The Journal of Physical Chemistry A, Vol. 118, Issue 16
A quantum dynamics study of H2+OH→H2O+H employing the Wu–Schatz–Lendvay–Fang–Harding potential function and a four-atom implementation of the real wave packet method
journal, July 2002
- Goldfield, Evelyn M.; Gray, Stephen K.
- The Journal of Chemical Physics, Vol. 117, Issue 4
State-to-state reaction probabilities within the quantum transition state framework
journal, February 2012
- Welsch, Ralph; Huarte-Larrañaga, Fermín; Manthe, Uwe
- The Journal of Chemical Physics, Vol. 136, Issue 6
State-to-state reactive scattering in six dimensions using reactant–product decoupling: OH + H2 → H2O + H (J = 0)
journal, January 2011
- Cvitaš, Marko T.; Althorpe, Stuart C.
- The Journal of Chemical Physics, Vol. 134, Issue 2
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
- Jiang, Bin; Guo, Hua
- Journal of the American Chemical Society, Vol. 135, Issue 40
Communication: Ro-vibrational control of chemical reactivity in H+CH 4 → H 2 +CH 3 : Full-dimensional quantum dynamics calculations and a sudden model
journal, August 2014
- Welsch, Ralph; Manthe, Uwe
- The Journal of Chemical Physics, Vol. 141, Issue 5
Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering
journal, January 1998
- Gray, Stephen K.; Balint-Kurti, Gabriel G.
- The Journal of Chemical Physics, Vol. 108, Issue 3
Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study
journal, January 1996
- Peng, Tong; Zhang, Dong H.; Zhang, John Z. H.
- Chemical Physics Letters, Vol. 248, Issue 1-2
A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction
journal, February 2015
- Fu, Bina; Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 142, Issue 6
Mode specificity in the HF + OH → F + H2O reaction
journal, October 2014
- Song, Hongwei; Li, Jun; Guo, Hua
- The Journal of Chemical Physics, Vol. 141, Issue 16
Modulations of Transition-State Control of State-to-State Dynamics in the F + H 2 O → HF + OH Reaction
journal, February 2015
- Zhao, Bin; Guo, Hua
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 4
A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
journal, February 1992
- Colbert, Daniel T.; Miller, William H.
- The Journal of Chemical Physics, Vol. 96, Issue 3
Energy Dependence of State-to-State Reaction Probabilities for H 2 + OH → H + H 2 O in Six Dimensions
journal, January 1996
- Dai, Jiqiong; Zhu, Wei; Zhang, John Z. H.
- The Journal of Physical Chemistry, Vol. 100, Issue 33
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
- Liu, Shu; Chen, Jun; Fu, Bina
- Theoretical Chemistry Accounts, Vol. 133, Issue 10
Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH
journal, May 2015
- Song, Hongwei; Guo, Hua
- The Journal of Chemical Physics, Vol. 142, Issue 17
Correlation functions for fully or partially state-resolved reactive scattering calculations
journal, June 2014
- Manthe, Uwe; Welsch, Ralph
- The Journal of Chemical Physics, Vol. 140, Issue 24
Full-dimensional quantum dynamics study of exchange processes for the D + H 2 O and D + HOD reactions
journal, May 2012
- Fu, Bina; Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 136, Issue 19
Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments
journal, August 2006
- Gómez-Carrasco, Susana; Roncero, Octavio
- The Journal of Chemical Physics, Vol. 125, Issue 5
A six dimensional quantum study for atom–triatom reactions: The H+H 2 O→H 2 +OH reaction
journal, March 1996
- Zhang, Dong H.; Light, John C.
- The Journal of Chemical Physics, Vol. 104, Issue 12
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions
journal, May 2015
- Li, Jun; Jiang, Bin; Song, Hongwei
- The Journal of Physical Chemistry A, Vol. 119, Issue 20
First-Principles Theory for the H + H2O, D2O Reactions
journal, November 2000
- Zhang, D. H.
- Science, Vol. 290, Issue 5493
Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction
journal, March 2001
- Yang, Minghui; Zhang, Dong H.; Collins, Michael A.
- The Journal of Chemical Physics, Vol. 114, Issue 11
Works referencing / citing this record:
A new potential energy surface of the OH 2 + system and state-to-state quantum dynamics studies of the O + + H 2 reaction
journal, January 2018
- Li, Wentao; Yuan, Jiuchuang; Yuan, Meiling
- Physical Chemistry Chemical Physics, Vol. 20, Issue 2
Fermi resonance controlled product branching in the H + HOD reaction
journal, January 2018
- Zhao, Bin; Manthe, Uwe; Guo, Hua
- Physical Chemistry Chemical Physics, Vol. 20, Issue 25
Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates
journal, November 2018
- Zhao, Hailin; Hu, Xixi; Xie, Daiqian
- The Journal of Chemical Physics, Vol. 149, Issue 17
An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings
journal, April 2019
- Zhao, Hailin; Umer, Umair; Hu, Xixi
- The Journal of Chemical Physics, Vol. 150, Issue 13
Dynamics studies of the H + HBr reaction: Based on a new potential energy surface
journal, November 2019
- Li, Wentao; He, Di; Sun, Zhigang
- The Journal of Chemical Physics, Vol. 151, Issue 18