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

Download

Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!

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.

Daten bereitgestellt von European Bioinformatics Institute (EBI)

27 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Quantum fluctuations of a fullerene cage modulate its internal magnetic environment.
Kawatsu T, Tachikawa M., Phys Chem Chem Phys 20(3), 2018
PMID: 29264598

Quantum tunneling splittings from path-integral molecular dynamics.
Mátyus E, Wales DJ, Althorpe SC., J Chem Phys 144(11), 2016
PMID: 27004863

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

Efficient algorithms for semiclassical instanton calculations based on discretized path integrals.
Kawatsu T, Miura S., J Chem Phys 141(2), 2014
PMID: 25027993

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

Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.
Wang Y, Bowman JM., J Chem Phys 139(15), 2013
PMID: 24160509

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
PMID: 21702556

Efficient quantum trajectory representation of wavefunctions evolving in imaginary time.
Garashchuk S, Mazzuca J, Vazhappilly T., J Chem Phys 135(3), 2011
PMID: 21786984

Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential.
Garashchuk S., J Chem Phys 132(1), 2010
PMID: 20078154

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.
Wang Y, Bowman JM., J Chem Phys 129(12), 2008
PMID: 19044995

Large curvature tunnelling on the reaction path.
Luckhaus D., Phys Chem Chem Phys 10(41), 2008
PMID: 18936844

Electronically excited rubidium atom in a helium cluster or film.
Leino M, Viel A, Zillich RE., J Chem Phys 129(18), 2008
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

77 References

Daten bereitgestellt von Europe PubMed Central.

AUTHOR UNKNOWN, 0

Simple and accurate method to evaluate tunneling splitting in polyatomic molecules.
Mil'nikov GV, Yagi K, Taketsugu T, Nakamura H, Hirao K., J Chem Phys 120(11), 2004
PMID: 15267369

AUTHOR UNKNOWN, 0

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

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

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

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

Whaley, 1998

AUTHOR UNKNOWN, 0

Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study.
Cazzato P, Paolini S, Moroni S, Baroni S., J Chem Phys 120(19), 2004
PMID: 15267841

Strong dc electric field applied to supersaturated aqueous glycine solution induces nucleation of the gamma polymorph.
Aber JE, Arnold S, Garetz BA, Myerson AS., Phys. Rev. Lett. 94(14), 2005
PMID: 15904074

Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: algorithm and benchmark calculations.
Blinov N, Song X, Roy PN., J Chem Phys 120(13), 2004
PMID: 15267473

Structure and stability of Ne+He(n): experiment and diffusion quantum Monte Carlo theory with "on the fly" electronic structure.
Brindle CA, Prado MR, Janda KC, Halberstadt N, Lewerenz M., J Chem Phys 123(6), 2005
PMID: 16122313

AUTHOR UNKNOWN, 0

Quantum Monte Carlo simulations and maximum entropy: Dynamics from imaginary-time data.
Gubernatis JE, Jarrell M, Silver RN, Sivia DS., Phys. Rev., B Condens. Matter 44(12), 1991
PMID: 9998463

AUTHOR UNKNOWN, 0

Transition from molecular complex to quantum solvation in 4HeNOCS.
Paesani F, Viel A, Gianturco FA, Whaley KB., Phys. Rev. Lett. 90(7), 2003
PMID: 12633226

AUTHOR UNKNOWN, 0

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 17228955
PubMed | Europe PMC

Suchen in

Google Scholar

PUB - Publikationen an der Universität Bielefeld