The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations

Manthe, Uwe

The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations

Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(6): 64108.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.2829404

Autor*in

Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie > Theoretische Chemie

Erscheinungsjahr

2008

Zeitschriftentitel

JOURNAL OF CHEMICAL PHYSICS

Band

128

Ausgabe

6

Art.-Nr.

64108

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/1897017

Zitieren

Manthe U. The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS. 2008;128(6): 64108.

Manthe, U. (2008). The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS, 128(6), 64108. https://doi.org/10.1063/1.2829404

Manthe, Uwe. 2008. “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”. JOURNAL OF CHEMICAL PHYSICS 128 (6): 64108.

Manthe, U. (2008). The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS 128:64108.

Manthe, U., 2008. The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS, 128(6): 64108.

U. Manthe, “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, : 64108.

Manthe, U.: The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS. 128, : 64108 (2008).

Manthe, Uwe. “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”. JOURNAL OF CHEMICAL PHYSICS 128.6 (2008): 64108.

36 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H2 + OH on a high-level PES.
Welsch R., J Chem Phys 148(20), 2018
PMID: 29865815

Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations.
Ellerbrock R, Manthe U., J Chem Phys 148(22), 2018
PMID: 29907049

Low-Temperature Thermal Rate Constants for the Water Formation Reaction H2 +OH from Rigorous Quantum Dynamics Calculations.
Welsch R., Angew Chem Int Ed Engl 57(40), 2018
PMID: 30109753

Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.
Eisfeld W, Viel A., J Chem Phys 146(3), 2017
PMID: 28109228

Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH.
Wodraszka R, Carrington T., J Chem Phys 146(19), 2017
PMID: 28527461

Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
Manthe U., J Phys Condens Matter 29(25), 2017
PMID: 28430111

Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling.
Mondelo-Martell M, Huarte-Larrañaga F, Manthe U., J Chem Phys 147(8), 2017
PMID: 28863521

Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.
Ellerbrock R, Manthe U., J Chem Phys 147(24), 2017
PMID: 29289128

S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.
Manthe U, Ellerbrock R., J Chem Phys 144(20), 2016
PMID: 27250291

Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method.
Wodraszka R, Carrington T., J Chem Phys 145(4), 2016
PMID: 27475351

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
PMID: 25681908

5D quantum dynamics of the H2@SWNT system: quantitative study of the rotational-translational coupling.
Mondelo-Martell M, Huarte-Larrañaga F., J Chem Phys 142(8), 2015
PMID: 25725728

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.
Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H., J Chem Phys 142(20), 2015
PMID: 26026442

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches.
Meier P, Oschetzki D, Pfeiffer F, Rauhut G., J Chem Phys 143(24), 2015
PMID: 26723655

Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.
Eisfeld W, Vieuxmaire O, Viel A., J Chem Phys 140(22), 2014
PMID: 24929376

Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method.
Schröder M, Meyer HD., J Chem Phys 141(3), 2014
PMID: 25053310

Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.
Welsch R, Manthe U., J Chem Phys 141(5), 2014
PMID: 25106559

The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.
Welsch R, Manthe U., J Chem Phys 141(17), 2014
PMID: 25381520

Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.
Zhou Y, Zhang DH., J Chem Phys 141(19), 2014
PMID: 25416891

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.
Ng M, Mok DK, Lee EP, Dyke JM., J Comput Chem 34(7), 2013
PMID: 23115115

Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122

Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: excited state tunneling splittings in malonaldehyde.
Hammer T, Manthe U., J Chem Phys 136(5), 2012
PMID: 22320723

State-to-state reaction probabilities within the quantum transition state framework.
Welsch R, Huarte-Larrañaga F, Manthe U., J Chem Phys 136(6), 2012
PMID: 22360179

A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems.
Wodraszka R, Manthe U., J Chem Phys 136(12), 2012
PMID: 22462847

An adaptive potential energy surface generation method using curvilinear valence coordinates.
Richter F, Carbonniere P, Dargelos A, Pouchan C., J Chem Phys 136(22), 2012
PMID: 22713034

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4(-).
Palma J, Manthe U., J Chem Phys 137(4), 2012
PMID: 22852617

Towards chemically accurate simulation of molecule-surface reactions.
Kroes GJ., Phys Chem Chem Phys 14(43), 2012
PMID: 23037951

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.
Welsch R, Manthe U., J Chem Phys 137(24), 2012
PMID: 23277927

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

Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.
Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U., J Chem Phys 135(18), 2011
PMID: 22088047

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

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

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

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

58 References

Daten bereitgestellt von Europe PubMed Central.

AUTHOR UNKNOWN, 0

First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512

Homogeneous nucleation rate measurements of 1-propanol in helium: the effect of carrier gas pressure.
Brus D, Zdimal V, Stratmann F., J Chem Phys 124(16), 2006
PMID: 16674134

AUTHOR UNKNOWN, 0

The ground state tunneling splitting of malonaldehyde: accurate full dimensional quantum dynamics calculations.
Coutinho-Neto MD, Viel A, Manthe U., J Chem Phys 121(19), 2004
PMID: 15538840

Dynamics and infrared spectroscopy of the protonated water dimer.
Vendrell O, Gatti F, Meyer HD., Angew. Chem. Int. Ed. Engl. 46(36), 2007
PMID: 17676569

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

AUTHOR UNKNOWN, 0

Manthe, Phys Chem Chem Phys 5026(), 2004

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
van Harrevelt R, Honkala K, Norskov JK, Manthe U., J Chem Phys 122(23), 2005
PMID: 16008468

Accurate quantum calculations of the reaction rates for H/D+CH4.
van Harrevelt R, Nyman G, Manthe U., J Chem Phys 126(8), 2007
PMID: 17343444

Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3.
Nyman G, van Harrevelt R, Manthe U., J Phys Chem A 111(41), 2007
PMID: 17547382

AUTHOR UNKNOWN, 0

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

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