Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene

Westermann, Till; Brodbeck, Ralf; Rozhenko, Alexander B.; Schoeller, Wolfgang; Manthe, Uwe

Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene

Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U (2011)
The Journal of Chemical Physics 135(18): 184102.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.3658040

Autor*in

Westermann, Till^UniBi; Brodbeck, Ralf; Rozhenko, Alexander B.; Schoeller, Wolfgang^UniBi; Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie
SFB 613 Physik von Einzelmolekülprozessen/mol.Erkennung in organ.Sys.

Stichworte

molecule-photon collisions; organic compounds; photodissociation; photoexcitation; potential energy surfaces; vibrational states; quantum theory; HF calculations; ab initio calculations

Erscheinungsjahr

2011

Zeitschriftentitel

The Journal of Chemical Physics

Band

135

Ausgabe

18

Art.-Nr.

184102

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/2446989

Zitieren

Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U. Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics. 2011;135(18): 184102.

Westermann, T., Brodbeck, R., Rozhenko, A. B., Schoeller, W., & Manthe, U. (2011). Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics, 135(18), 184102. doi:10.1063/1.3658040

Westermann, Till, Brodbeck, Ralf, Rozhenko, Alexander B., Schoeller, Wolfgang, and Manthe, Uwe. 2011. “Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene”. The Journal of Chemical Physics 135 (18): 184102.

Westermann, T., Brodbeck, R., Rozhenko, A. B., Schoeller, W., and Manthe, U. (2011). Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics 135:184102.

Westermann, T., et al., 2011. Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics, 135(18): 184102.

T. Westermann, et al., “Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene”, The Journal of Chemical Physics, vol. 135, 2011, : 184102.

Westermann, T., Brodbeck, R., Rozhenko, A.B., Schoeller, W., Manthe, U.: Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics. 135, : 184102 (2011).

Westermann, Till, Brodbeck, Ralf, Rozhenko, Alexander B., Schoeller, Wolfgang, and Manthe, Uwe. “Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene”. The Journal of Chemical Physics 135.18 (2011): 184102.

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19 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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Wang H, Meyer HD., J Chem Phys 149(4), 2018
PMID: 30068178

On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions.
Manthe U, Weike T., J Chem Phys 146(6), 2017
PMID: 28201897

Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?
Perveaux A, Lorphelin M, Lasorne B, Lauvergnat D., Phys Chem Chem Phys 19(9), 2017
PMID: 28203670

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Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.
Welsch R, Manthe U., J Chem Phys 142(6), 2015
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Tanimura Y., J Chem Phys 142(14), 2015
PMID: 25877565

The multi-configurational time-dependent Hartree approach revisited.
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PMID: 26133412

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PMID: 24410220

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The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.
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PMID: 22667549

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79 References

Daten bereitgestellt von Europe PubMed Central.

Schinke, 1999

AUTHOR UNKNOWN, 0

Solvation effects on chemical reaction dynamics in clusters: Photodissociation of HI in XeNHI.
Alimi R, Gerber RB., Phys. Rev. Lett. 64(12), 1990
PMID: 10041399

AUTHOR UNKNOWN, 0

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH(4)-->H(2)+CH(3).
Schiffel G, Manthe U., J Chem Phys 132(19), 2010
PMID: 20499944

A transition state view on reactive scattering: initial state-selected reaction probabilities for the H + CH4 → H2 + CH3 reaction studied in full dimensionality.
Schiffel G, Manthe U., J Chem Phys 133(17), 2010
PMID: 21054023

AUTHOR UNKNOWN, 0

Photodissociation of CH3I: a full-dimensional (9D) quantum dynamics study.
Evenhuis CR, Manthe U., J Phys Chem A 115(23), 2011
PMID: 21309540

AUTHOR UNKNOWN, 0

Calculation of reactive flux correlation functions for systems in a condensed phase environment: a multilayer multiconfiguration time-dependent Hartree approach.
Wang H, Skinner DE, Thoss M., J Chem Phys 125(17), 2006
PMID: 17100449

Quantum-mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: a multilayer multiconfiguration time-dependent Hartree approach.
Wang H, Thoss M., J Chem Phys 124(3), 2006
PMID: 16438574

Quantum dynamical simulation of electron-transfer reactions in an anharmonic environment.
Wang H, Thoss M., J Phys Chem A 111(41), 2007
PMID: 17637048

Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach.
Craig IR, Thoss M, Wang H., J Chem Phys 127(14), 2007
PMID: 17935405

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
Manthe U., J Chem Phys 128(16), 2008
PMID: 18447430

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960

AUTHOR UNKNOWN, 0

Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state.
Vendrell O, Gatti F, Lauvergnat D, Meyer HD., J Chem Phys 127(18), 2007
PMID: 18020634

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics.
Vendrell O, Gatti F, Meyer HD., J Chem Phys 127(18), 2007
PMID: 18020635

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: isotope effects in the infrared spectra of D(D2O)2(+), H(D2O)2(+), and D(H2O)2(+) isotopologues.
Vendrell O, Gatti F, Meyer HD., J Chem Phys 131(3), 2009
PMID: 19624198

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum.
Vendrell O, Brill M, Gatti F, Lauvergnat D, Meyer HD., J Chem Phys 130(23), 2009
PMID: 19548725

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.
Hammer T, Coutinho-Neto MD, Viel A, Manthe U., J Chem Phys 131(22), 2009
PMID: 20001026

Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations.
Hammer T, Manthe U., J Chem Phys 134(22), 2011
PMID: 21682512

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach.
Schroder M, Gatti F, Meyer HD., J Chem Phys 134(23), 2011
PMID: 21702556

AUTHOR UNKNOWN, 0

Electronic spectra of jet-cooled calix[4]arene and its van der Waals clusters: encapsulation of a neutral atom in a molecular bowl.
Ebata T, Hodono Y, Ito T, Inokuchi Y., J Chem Phys 126(14), 2007
PMID: 17444692

AUTHOR UNKNOWN, 0

Multilayer multiconfiguration time-dependent Hartree method: implementation and applications to a Henon-Heiles hamiltonian and to pyrazine.
Vendrell O, Meyer HD., J Chem Phys 134(4), 2011
PMID: 21280715

AUTHOR UNKNOWN, 0

Quantum chemical calculation of vibrational spectra of large molecules--Raman and IR spectra for Buckminsterfullerene.
Neugebauer J, Reiher M, Kind C, Hess BA., J Comput Chem 23(9), 2002
PMID: 11984851

Quantum dynamics of the CH3 fragment: a curvilinear coordinate system and kinetic energy operators.
Evenhuis C, Nyman G, Manthe U., J Chem Phys 127(14), 2007
PMID: 17935390

AUTHOR UNKNOWN, 0

Quantum dynamics of the H+CH4-->H2+CH3 reaction in curvilinear coordinates: full-dimensional and reduced dimensional calculations of reaction rates.
Schiffel G, Manthe U., J Chem Phys 132(8), 2010
PMID: 20192286

AUTHOR UNKNOWN, 0

The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.
Manthe U., J Chem Phys 128(6), 2008
PMID: 18282029

AUTHOR UNKNOWN, 0

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Complex quantum dynamics following photoexcitation
Westermann T (2013)
Bielefeld.

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