Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde

Hammer, Thorsten; Coutinho-Neto, Mauricio D.; Viel, Alexandra; Manthe, Uwe

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 (2009)
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

Download

Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!

DOI

https://doi.org/10.1063/1.3272610

Autor*in

Hammer, Thorsten^UniBi; Coutinho-Neto, Mauricio D.; Viel, Alexandra; Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie > Theoretische Chemie

Erscheinungsjahr

2009

Zeitschriftentitel

JOURNAL OF CHEMICAL PHYSICS

Band

131

Ausgabe

22

Seite(n)

224109

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/1896994

Zitieren

Hammer T, Coutinho-Neto MD, Viel A, Manthe U. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS. 2009;131(22):224109.

Hammer, T., Coutinho-Neto, M. D., Viel, A., & Manthe, U. (2009). Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS, 131(22), 224109. https://doi.org/10.1063/1.3272610

Hammer, Thorsten, Coutinho-Neto, Mauricio D., Viel, Alexandra, and Manthe, Uwe. 2009. “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”. JOURNAL OF CHEMICAL PHYSICS 131 (22): 224109.

Hammer, T., Coutinho-Neto, M. D., Viel, A., and Manthe, U. (2009). Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS 131, 224109.

Hammer, T., et al., 2009. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS, 131(22), p 224109.

T. Hammer, et al., “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 224109.

Hammer, T., Coutinho-Neto, M.D., Viel, A., Manthe, U.: Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS. 131, 224109 (2009).

Hammer, Thorsten, Coutinho-Neto, Mauricio D., Viel, Alexandra, and Manthe, Uwe. “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”. JOURNAL OF CHEMICAL PHYSICS 131.22 (2009): 224109.

26 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

2-Chloromalonaldehyde, a model system of resonance-assisted hydrogen bonding: vibrational investigation.
Gutiérrez-Quintanilla A, Chevalier M, Platakyte R, Ceponkus J, Rojas-Lorenzo GA, Crépin C., Phys Chem Chem Phys 20(18), 2018
PMID: 29700529

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

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

Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives.
Alves TV, Simón-Carballido L, Ornellas FR, Fernández-Ramos A., Phys Chem Chem Phys 18(13), 2016
PMID: 26960818

Atom Tunneling in Chemistry.
Meisner J, Kästner J., Angew Chem Int Ed Engl 55(18), 2016
PMID: 26990917

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

The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method.
Wu F, Ren Y, Bian W., J Chem Phys 145(7), 2016
PMID: 27544107

Theoretical study of the C-H/O-H stretching vibrations in malonaldehyde.
Pitsevich GA, Malevich AE, Kozlovskaya EN, Doroshenko IY, Pogorelov VE, Sablinskas V, Balevicius V., Spectrochim Acta A Mol Biomol Spectrosc 145(), 2015
PMID: 25795613

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

Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.
Neff M, Rauhut G., Spectrochim Acta A Mol Biomol Spectrosc 119(), 2014
PMID: 23548204

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

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water.
Yamada A, Kojima H, Okazaki S., J Chem Phys 141(8), 2014
PMID: 25173023

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression.
Mizukami W, Habershon S, Tew DP., J Chem Phys 141(14), 2014
PMID: 25318725

Nuclear flux densities during a model pericyclic reaction with energies well above and below the potential barrier.
Bredtmann T, Kono H, Manz J, Nakamura K, Stemmle C., Chemphyschem 14(7), 2013
PMID: 23423880

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

Vibrations of porphycene in the S0 and S1 electronic states: single vibronic level dispersed fluorescence study in a supersonic jet.
Mengesha ET, Sepioł J, Borowicz P, Waluk J., J Chem Phys 138(17), 2013
PMID: 23656125

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

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

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

Vibrational dynamics of the H5(+) and its isotopologues from multiconfiguration time-dependent Hartree calculations.
Valdés Á, Prosmiti R, Delgado-Barrio G., J Chem Phys 137(21), 2012
PMID: 23231232

Ring-polymer instanton method for calculating tunneling splittings.
Richardson JO, Althorpe SC., J Chem Phys 134(5), 2011
PMID: 21303094

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature.
Rommel JB, Kästner J., J Chem Phys 134(18), 2011
PMID: 21568497

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.
Schröder M, Gatti F, Meyer HD., J Chem Phys 134(23), 2011
PMID: 21702556

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

Periodic bond breaking and making in the electronic ground state on a sub-picosecond timescale: OH bending spectroscopy of malonaldehyde in the frequency domain at low temperature.
Lüttschwager NO, Wassermann TN, Coussan S, Suhm MA., Phys Chem Chem Phys 12(29), 2010
PMID: 20419173

53 References

Daten bereitgestellt von Europe PubMed Central.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.
Wang Y, Braams BJ, Bowman JM, Carter S, Tew DP., J Chem Phys 128(22), 2008
PMID: 18554020

AUTHOR UNKNOWN, 0

Proton tunneling estimates for malonaldehyde vibrations from supersonic jet and matrix quenching experiments.
Wassermann TN, Luckhaus D, Coussan S, Suhm MA., Phys Chem Chem Phys 8(20), 2006
PMID: 16710482

AUTHOR UNKNOWN, 0

Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.
Tuckerman ME, Marx D., Phys. Rev. Lett. 86(21), 2001
PMID: 11384388

AUTHOR UNKNOWN, 0

Mil’nikov, J Comput Phys 120(), 2004

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

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.
Viel A, Coutinho-Neto MD, Manthe U., J Chem Phys 126(2), 2007
PMID: 17228955

AUTHOR UNKNOWN, 0

A reaction surface Hamiltonian study of malonaldehyde.
Tew DP, Handy NC, Carter S., J Chem Phys 125(8), 2006
PMID: 16965018

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

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

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

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction.
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 20001026
PubMed | Europe PMC

Suchen in

Google Scholar

PUB - Publikationen an der Universität Bielefeld