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
 
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Autor*in
Hammer, ThorstenUniBi; Coutinho-Neto, Mauricio D.; Viel, Alexandra; Manthe, UweUniBi
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

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

53 References

Daten bereitgestellt von Europe PubMed Central.


AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

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

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Mil’nikov, J Comput Phys 120(), 2004

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
A reaction surface Hamiltonian study of malonaldehyde.
Tew DP, Handy NC, Carter S., J Chem Phys 125(8), 2006
PMID: 16965018

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

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
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