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

Download

Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!

DOI

https://doi.org/10.1063/1.2779034

Autor*in

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

Einrichtung

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

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

63 References

Daten bereitgestellt von Europe PubMed Central.

AUTHOR UNKNOWN, 0

First-principles theory for the H + H2O, D2O reactions.
Zhang DH, Collins MA, Lee SY., Science 290(5493), 2000
PMID: 11062123

AUTHOR UNKNOWN, 0

A full dimensional time-dependent wave packet study for the H4 four-center, collision induced dissociation, and single exchange reactions: reaction probabilities for J=0.
Lu Y, Lee SY, Zhang DH., J Chem Phys 124(1), 2006
PMID: 16409016

A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction.
Wang D., J Chem Phys 124(20), 2006
PMID: 16774308

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

Seven-dimensional quantum dynamics study of the O(3P)+CH4 reaction.
Yang M, Lee SY, Zhang DH., J Chem Phys 126(6), 2007
PMID: 17313211

Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential.
Yu HG., J Chem Phys 121(13), 2004
PMID: 15446929

Towards accurate ab initio predictions of the vibrational spectrum of methane.
Schwenke DW., Spectrochim Acta A Mol Biomol Spectrosc 58(4), 2002
PMID: 11991499

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

AUTHOR UNKNOWN, 0

The rovibrational Hamiltonian for ammonia-like molecules.
Makarewicz J, Skalozub A., Spectrochim Acta A Mol Biomol Spectrosc 58(4), 2002
PMID: 11991486

AUTHOR UNKNOWN, 0

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 17935390
PubMed | Europe PMC

Suchen in

Google Scholar

PUB - Publikationen an der Universität Bielefeld