Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators

Evenhuis, Chris; Nyman, Gunnar; Manthe, Uwe

Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators

Evenhuis C, Nyman G, Manthe U (2007)
Journal of Chemical Physics 127(14): 144302.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.2779034

Autor*in

Evenhuis, Chris; Nyman, Gunnar; Manthe, Uwe^UniBi

Einrichtung

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

Erscheinungsjahr

2007

Zeitschriftentitel

Journal of Chemical Physics

Band

127

Ausgabe

14

Art.-Nr.

144302

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/1897023

Zitieren

Evenhuis C, Nyman G, Manthe U. Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics. 2007;127(14): 144302.

Evenhuis, C., Nyman, G., & Manthe, U. (2007). Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics, 127(14), 144302. https://doi.org/10.1063/1.2779034

Evenhuis, Chris, Nyman, Gunnar, and Manthe, Uwe. 2007. “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”. Journal of Chemical Physics 127 (14): 144302.

Evenhuis, C., Nyman, G., and Manthe, U. (2007). Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics 127:144302.

Evenhuis, C., Nyman, G., & Manthe, U., 2007. Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics, 127(14): 144302.

C. Evenhuis, G. Nyman, and U. Manthe, “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”, Journal of Chemical Physics, vol. 127, 2007, : 144302.

Evenhuis, C., Nyman, G., Manthe, U.: Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics. 127, : 144302 (2007).

Evenhuis, Chris, Nyman, Gunnar, and Manthe, Uwe. “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”. Journal of Chemical Physics 127.14 (2007): 144302.

Daten bereitgestellt von European Bioinformatics Institute (EBI)

19 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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

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

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane.
Zhao Z, Chen J, Zhang Z, Zhang DH, Lauvergnat D, Gatti F., J Chem Phys 144(20), 2016
PMID: 27250301

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

Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U., Angew Chem Int Ed Engl 53(4), 2014
PMID: 24307593

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates.
Cheng X, Steele RP., J Chem Phys 141(10), 2014
PMID: 25217902

A general nuclear motion Hamiltonian and non-internal curvilinear coordinates.
Strobusch D, Scheurer Ch., J Chem Phys 138(9), 2013
PMID: 23485277

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

The adaptive hierarchical expansion of the kinetic energy operator.
Strobusch D, Nest M, Scheurer C., J Comput Chem 34(14), 2013
PMID: 23564653

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

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

Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method.
Strobusch D, Scheurer Ch., J Chem Phys 135(12), 2011
PMID: 21974507

The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method.
Strobusch D, Scheurer Ch., J Chem Phys 135(14), 2011
PMID: 22010692

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

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

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).
Banks ST, Clary DC., J Chem Phys 130(2), 2009
PMID: 19154018

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

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

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