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.

Download

No fulltext has been uploaded. References only!

URL

http://link.aip.org/link/?JCP/135/184102/1

DOI

10.1063/1.3658040

Journal Article | Published | English

No fulltext has been uploaded

Author

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

Department

Fakultät für Chemie

Keywords

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

Publishing Year

2011

ISSN

0021-9606

PUB-ID

2446989

Cite this

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, 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), p 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, pp. 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.

This data publication is cited in the following publications:

This publication cites the following data publications:

13 Citations in Europe PMC

Data provided by Europe PubMed Central.

The multi-configurational time-dependent Hartree approach revisited.
Manthe U., J Chem Phys 142(24), 2015
PMID: 26133412

Real-time and imaginary-time quantum hierarchal Fokker-Planck equations.
Tanimura Y., J Chem Phys 142(14), 2015
PMID: 25877565

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

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

Multi-layer Potfit: an accurate potential representation for efficient high-dimensional quantum dynamics.
Otto F., J Chem Phys 140(1), 2014
PMID: 24410220

MCTDH study on vibrational states of the CO/Cu(100) system.
Meng Q, Meyer HD., J Chem Phys 139(16), 2013
PMID: 24182066

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

A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations.
Meng Q, Meyer HD., J Chem Phys 138(1), 2013
PMID: 23298047

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

Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.
Meng Q, Faraji S, Vendrell O, Meyer HD., J Chem Phys 137(13), 2012
PMID: 23039594

Location of protons in N-H···N hydrogen-bonded systems: a theoretical study on intramolecular pyridine-dihydropyridine and pyridine-pyridinium pairs.
Mori Y, Takano K., Phys Chem Chem Phys 14(31), 2012
PMID: 22767155

First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
Westermann T, Manthe U., J Chem Phys 136(20), 2012
PMID: 22667549

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

80 References

Data provided by Europe PubMed Central.

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

Material in PUB:

Part of this Dissertation

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

Export

0 Marked Publications

Open Data PUB

Web of Science

View record in Web of Science®

Sources

PMID: 22088047
PubMed | Europe PMC

Search this title in

Google Scholar