Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

Oriol Vendrell; Fabien Gatti; Hans-Dieter Meyer

doi:10.1063/1.3183166

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

The Journal of Chemical Physics ◽

10.1063/1.3183166 ◽

2009 ◽

Vol 131 (3) ◽

pp. 034308 ◽

Cited By ~ 75

Author(s):

Oriol Vendrell ◽

Fabien Gatti ◽

Hans-Dieter Meyer

Keyword(s):

Infrared Spectra ◽

Isotope Effects ◽

Water Dimer ◽

Quantum Dynamical ◽

Dynamical Simulation

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Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state

The Journal of Chemical Physics ◽

10.1063/1.2787588 ◽

2007 ◽

Vol 127 (18) ◽

pp. 184302 ◽

Cited By ~ 108

Author(s):

Oriol Vendrell ◽

Fabien Gatti ◽

David Lauvergnat ◽

Hans-Dieter Meyer

Keyword(s):

Vibrational State ◽

Water Dimer ◽

Ground Vibrational State ◽

Quantum Dynamical ◽

Dynamical Simulation

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Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics

The Journal of Chemical Physics ◽

10.1063/1.2787596 ◽

2007 ◽

Vol 127 (18) ◽

pp. 184303 ◽

Cited By ~ 160

Author(s):

Oriol Vendrell ◽

Fabien Gatti ◽

Hans-Dieter Meyer

Keyword(s):

Infrared Spectrum ◽

Water Dimer ◽

Vibrational Dynamics ◽

Quantum Dynamical ◽

Dynamical Simulation

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Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

The Journal of Chemical Physics ◽

10.1063/1.3152488 ◽

2009 ◽

Vol 130 (23) ◽

pp. 234305 ◽

Cited By ~ 70

Author(s):

Oriol Vendrell ◽

Michael Brill ◽

Fabien Gatti ◽

David Lauvergnat ◽

Hans-Dieter Meyer

Keyword(s):

Infrared Spectrum ◽

Excited States ◽

Zero Point ◽

Water Dimer ◽

Zero Point Energy ◽

Vibrationally Excited ◽

Point Energy ◽

Quantum Dynamical ◽

Dynamical Simulation

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Investigating the Relationship between Infrared Spectra of Shared Protons in Different Chemical Environments: A Comparison of Protonated Diglyme and Protonated Water Dimer

The Journal of Physical Chemistry A ◽

10.1021/jp065323h ◽

2007 ◽

Vol 111 (9) ◽

pp. 1638-1647 ◽

Cited By ~ 23

Author(s):

Sven Lammers ◽

Markus Meuwly

Keyword(s):

Infrared Spectra ◽

Water Dimer ◽

The Relationship

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Quantum dynamical simulation of photoinduced electron transfer processes in dye–semiconductor systems: theory and application to coumarin 343 at TiO2

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/27/13/134202 ◽

2015 ◽

Vol 27 (13) ◽

pp. 134202 ◽

Cited By ~ 16

Author(s):

Jingrui Li ◽

Ivan Kondov ◽

Haobin Wang ◽

Michael Thoss

Keyword(s):

Electron Transfer ◽

Systems Theory ◽

Photoinduced Electron Transfer ◽

Quantum Dynamical ◽

Transfer Processes ◽

Dynamical Simulation ◽

Electron Transfer Processes ◽

Coumarin 343

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Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers

The Journal of Chemical Physics ◽

10.1063/1.5109897 ◽

2019 ◽

Vol 151 (4) ◽

pp. 044307 ◽

Cited By ~ 5

Author(s):

S. Rajagopala Reddy ◽

Pedro B. Coto ◽

Michael Thoss

Keyword(s):

Singlet Fission ◽

Quantum Dynamical ◽

Dynamical Simulation

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Quantum dynamical simulation of ultrafast photoinduced electron transfer processes in a mixed-valence compound

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00624-3 ◽

2002 ◽

Vol 358 (3-4) ◽

pp. 298-306 ◽

Cited By ~ 27

Author(s):

Michael Thoss ◽

Haobin Wang

Keyword(s):

Electron Transfer ◽

Photoinduced Electron Transfer ◽

Mixed Valence ◽

Quantum Dynamical ◽

Transfer Processes ◽

Dynamical Simulation ◽

Mixed Valence Compound ◽

Electron Transfer Processes

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36S and 18O isotope effects in infrared spectra of monothiopyrophosphates

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(85)80160-4 ◽

1985 ◽

Vol 41 (3) ◽

pp. 513-514 ◽

Cited By ~ 3

Author(s):

Rafał Kamiński ◽

Piotr Paneth ◽

Władystaw Reimschüssel

Keyword(s):

Infrared Spectra ◽

Isotope Effects ◽

18O Isotope

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Infrared spectra (700?200 cm?1) and6Li/7Li and H2O/D2O isotope effects for four isotopically substituted lithium formate monohydrates

Monatshefte für Chemie - Chemical Monthly ◽

10.1007/bf00799916 ◽

1982 ◽

Vol 113 (4) ◽

pp. 409-413 ◽

Cited By ~ 3

Author(s):

Yoshiyuki Hase

Keyword(s):

Infrared Spectra ◽

Isotope Effects ◽

Lithium Formate

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Quantum Dynamical Simulation of Electron-Transfer Reactions in an Anharmonic Environment†

The Journal of Physical Chemistry A ◽

10.1021/jp072367x ◽

2007 ◽

Vol 111 (41) ◽

pp. 10369-10375 ◽

Cited By ~ 50

Author(s):

Haobin Wang ◽

Michael Thoss

Keyword(s):

Electron Transfer ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Quantum Dynamical ◽

Dynamical Simulation

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