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Pregled bibliografske jedinice broj: 1011949

Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions

Cvitaš, Marko Tomislav; Althorpe, S.C.
Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 113 (2009), 16; 4557-4569 doi:10.1021/jp8111974 (međunarodna recenzija, članak, znanstveni)

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Naslov
Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions

Autori
Cvitaš, Marko Tomislav ; Althorpe, S.C.

Izvornik
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (1089-5639) 113 (2009), 16; 4557-4569

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
DISCRETE VARIABLE REPRESENTATION ; DEPENDENT SCHRODINGER-EQUATION ; HYDROGEN-EXCHANGE REACTION ; ENERGY-SELECTED BASES ; N-ATOM PROBLEM ; DIMENSIONAL QUANTUM ; CROSS-SECTIONS ; VECTOR PARAMETRIZATION ; TRIATOMIC-MOLECULES ; MECHANICAL PROBLEMS

Sažetak
We describe a quantum wave packet method for computing the state-to-state quantum dynamics of 4-atom AB + CD -> ABC + D reactions. The approach is an extension to 4-atom reactions of a version of the reactant-product decoupling (RPD) approach, applied previously to 3-atom reactions (J. Chem. Phys. 2001, 114, 1601). The approach partitions the coordinate space of the reaction into separate reagent, strong-interaction, and product regions, using a system of artificial absorbing and reflecting potentials. It employs a partitioned version of the split-operator propagator, which is more efficient than partitioning the (exact) time- dependent Schrodinger equation. The wave packet bounces off a reflecting potential in the entrance channel, which generates a source term ; this is transformed efficiently from reagent to product Jacobi coordinates by exploiting some simple angular momentum properties. The efficiency and accuracy of the method is demonstrated by numerical tests on the benchmark OH + H-2 -> H2O + H reaction.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Profili:

Avatar Url Marko Tomislav Cvitaš (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.acs.org

Citiraj ovu publikaciju:

Cvitaš, Marko Tomislav; Althorpe, S.C.
Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 113 (2009), 16; 4557-4569 doi:10.1021/jp8111974 (međunarodna recenzija, članak, znanstveni)
Cvitaš, M. & Althorpe, S. (2009) Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 113 (16), 4557-4569 doi:10.1021/jp8111974.
@article{article, author = {Cvita\v{s}, Marko Tomislav and Althorpe, S.C.}, year = {2009}, pages = {4557-4569}, DOI = {10.1021/jp8111974}, keywords = {DISCRETE VARIABLE REPRESENTATION, DEPENDENT SCHRODINGER-EQUATION, HYDROGEN-EXCHANGE REACTION, ENERGY-SELECTED BASES, N-ATOM PROBLEM, DIMENSIONAL QUANTUM, CROSS-SECTIONS, VECTOR PARAMETRIZATION, TRIATOMIC-MOLECULES, MECHANICAL PROBLEMS}, journal = {The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, and general theory}, doi = {10.1021/jp8111974}, volume = {113}, number = {16}, issn = {1089-5639}, title = {Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions}, keyword = {DISCRETE VARIABLE REPRESENTATION, DEPENDENT SCHRODINGER-EQUATION, HYDROGEN-EXCHANGE REACTION, ENERGY-SELECTED BASES, N-ATOM PROBLEM, DIMENSIONAL QUANTUM, CROSS-SECTIONS, VECTOR PARAMETRIZATION, TRIATOMIC-MOLECULES, MECHANICAL PROBLEMS} }
@article{article, author = {Cvita\v{s}, Marko Tomislav and Althorpe, S.C.}, year = {2009}, pages = {4557-4569}, DOI = {10.1021/jp8111974}, keywords = {DISCRETE VARIABLE REPRESENTATION, DEPENDENT SCHRODINGER-EQUATION, HYDROGEN-EXCHANGE REACTION, ENERGY-SELECTED BASES, N-ATOM PROBLEM, DIMENSIONAL QUANTUM, CROSS-SECTIONS, VECTOR PARAMETRIZATION, TRIATOMIC-MOLECULES, MECHANICAL PROBLEMS}, journal = {The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, and general theory}, doi = {10.1021/jp8111974}, volume = {113}, number = {16}, issn = {1089-5639}, title = {Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD -> ABC + D Reactions}, keyword = {DISCRETE VARIABLE REPRESENTATION, DEPENDENT SCHRODINGER-EQUATION, HYDROGEN-EXCHANGE REACTION, ENERGY-SELECTED BASES, N-ATOM PROBLEM, DIMENSIONAL QUANTUM, CROSS-SECTIONS, VECTOR PARAMETRIZATION, TRIATOMIC-MOLECULES, MECHANICAL PROBLEMS} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE

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