The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination

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

The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination

Viel A, Coutinho-Neto MD, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(2): 24308.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.2406074

Autor*in

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

Einrichtung

Fakultät für Chemie > Theoretische Chemie

Erscheinungsjahr

2007

Zeitschriftentitel

JOURNAL OF CHEMICAL PHYSICS

Band

126

Ausgabe

2

Art.-Nr.

24308

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/1897034

Zitieren

Viel A, Coutinho-Neto MD, Manthe U. The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS. 2007;126(2): 24308.

Viel, A., Coutinho-Neto, M. D., & Manthe, U. (2007). The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS, 126(2), 24308. https://doi.org/10.1063/1.2406074

Viel, Alexandra, Coutinho-Neto, Mauricio D., and Manthe, Uwe. 2007. “The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination”. JOURNAL OF CHEMICAL PHYSICS 126 (2): 24308.

Viel, A., Coutinho-Neto, M. D., and Manthe, U. (2007). The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS 126:24308.

Viel, A., Coutinho-Neto, M.D., & Manthe, U., 2007. The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS, 126(2): 24308.

A. Viel, M.D. Coutinho-Neto, and U. Manthe, “The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination”, JOURNAL OF CHEMICAL PHYSICS, vol. 126, 2007, : 24308.

Viel, A., Coutinho-Neto, M.D., Manthe, U.: The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS. 126, : 24308 (2007).

Viel, Alexandra, Coutinho-Neto, Mauricio D., and Manthe, Uwe. “The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination”. JOURNAL OF CHEMICAL PHYSICS 126.2 (2007): 24308.

27 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method.
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Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method.
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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.
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A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression.
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Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.
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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

Excited Li and Na in He(n): influence of the dimer potential energy curves.
Dell'Angelo D, Guillon G, Viel A., J Chem Phys 136(11), 2012
PMID: 22443765

Nuclear spin conversion to probe the methyl rotation effect on hydrogen-bond and vibrational dynamics.
Lozada-Garcia RR, Ceponkus J, Chevalier M, Chin W, Mestdagh JM, Crépin C., Angew Chem Int Ed Engl 51(28), 2012
PMID: 22674903

Electronically excited rubidium atom in helium clusters and films. II. Second excited state and absorption spectrum.
Leino M, Viel A, Zillich RE., J Chem Phys 134(2), 2011
PMID: 21241108

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
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Efficient quantum trajectory representation of wavefunctions evolving in imaginary time.
Garashchuk S, Mazzuca J, Vazhappilly T., J Chem Phys 135(3), 2011
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Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential.
Garashchuk S., J Chem Phys 132(1), 2010
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A generalized reactive force field for nonlinear hydrogen bonds: hydrogen dynamics and transfer in malonaldehyde.
Yang Y, Meuwly M., J Chem Phys 133(6), 2010
PMID: 20707571

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology.
Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaníček J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA., J Chem Theory Comput 6(9), 2010
PMID: 21116485

Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde.
Hazra A, Skone JH, Hammes-Schiffer S., J Chem Phys 130(5), 2009
PMID: 19206959

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

Generalized approximation to the reaction path: the formic acid dimer case.
Matanović I, Doslić N, Johnson BR., J Chem Phys 128(8), 2008
PMID: 18315029

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

One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode.
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PMID: 19044995

Large curvature tunnelling on the reaction path.
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Electronically excited rubidium atom in a helium cluster or film.
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PMID: 19045404

Blueshift and intramolecular tunneling of NH3 umbrella mode in 4He n clusters.
Viel A, Whaley KB, Wheatley RJ., J Chem Phys 127(19), 2007
PMID: 18035879

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