Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde

Hammer T, Manthe U (2012)
The Journal of Chemical Physics 136(5).

Journal Article | Published | English

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Abstract
An iterative block Lanczos-type diagonalization scheme utilizing the state-averaged multi-configurational time-dependent Hartree (MCTDH) approach is introduced. Combining propagation in real and imaginary time and using a set of initial seed wavefunctions corresponding to excitations via the different components of the dipole moment vector, the scheme can favorably be used to selectively compute vibrational states which show high intensities in vibrational absorption spectra. Tunneling splitted vibrational states in double well systems can be described particularly efficient employing an increased set of seed wavefunctions which includes symmetric and anti-symmetric wavefunctions simultaneously. The new approach is used to study the tunneling splittings of the vibrationally excited states of malonaldehyde. Full-dimensional multi-layer MCTDH calculations are performed and results for the tunneling splittings of several excited vibrational states can be obtained. The calculated tunneling splittings agree reasonably well with available experimental data. Order of magnitude differences between tunneling splittings of different vibrationally excited states are found and interpreted. (C) 2012 American Institute of Physics. [doi:10.1063/1.3681166]
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Hammer T, Manthe U. Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics. 2012;136(5).
Hammer, T., & Manthe, U. (2012). Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics, 136(5).
Hammer, T., and Manthe, U. (2012). Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics 136.
Hammer, T., & Manthe, U., 2012. Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics, 136(5).
T. Hammer and U. Manthe, “Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde”, The Journal of Chemical Physics, vol. 136, 2012.
Hammer, T., Manthe, U.: Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics. 136, (2012).
Hammer, Thorsten, and Manthe, Uwe. “Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde”. The Journal of Chemical Physics 136.5 (2012).
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19 Citations in Europe PMC

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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
MCTDH study on vibrational states of the CO/Cu(100) system.
Meng Q, Meyer HD., J Chem Phys 139(16), 2013
PMID: 24182066
Communication: Selection rules for tunneling splitting of vibrationally excited levels.
Siebrand W, Smedarchina Z, Fernandez-Ramos A., J Chem Phys 139(2), 2013
PMID: 23862915

88 References

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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
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
van Harrevelt R, Honkala K, Norskov JK, Manthe U., J Chem Phys 122(23), 2005
PMID: 16008468
Accurate quantum calculations of the reaction rates for H/D+CH4.
van Harrevelt R, Nyman G, Manthe U., J Chem Phys 126(8), 2007
PMID: 17343444
Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3.
Nyman G, van Harrevelt R, Manthe U., J Phys Chem A 111(41), 2007
PMID: 17547382

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Chemical reaction rates from ring polymer molecular dynamics.
Craig IR, Manolopoulos DE., J Chem Phys 122(8), 2005
PMID: 15836019

AUTHOR UNKNOWN, 0

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