scholarly journals The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

2004 ◽  
Vol 121 (19) ◽  
pp. 9207-9210 ◽  
Author(s):  
Maurı́cio D. Coutinho-Neto ◽  
Alexandra Viel ◽  
Uwe Manthe
Keyword(s):  
Ground State ◽  
Quantum Dynamics ◽  
Tunneling Splitting

Quantum dynamics of the photostability of pyrazine

2015 ◽  
Vol 17 (44) ◽  
pp. 29518-29530 ◽  
Author(s):  
Matthieu Sala ◽  
Stéphane Guérin ◽  
Fabien Gatti
Keyword(s):  
Electronic State ◽  
Ground State ◽  
Quantum Dynamics ◽  
Ground Electronic State ◽  
Conical Intersection ◽  
Radiationless Decay

We propose a new mechanism for the radiationless decay of photoexcited pyrazine to its ground electronic state involving a conical intersection between the dark Au(nπ) state and the ground state.

scholarly journals Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

2017 ◽  
Vol 19 (30) ◽  
pp. 19590-19600 ◽  
Author(s):  
G. Capano ◽  
T. J. Penfold ◽  
M. Chergui ◽  
I. Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Quantum Dynamics ◽  
Equilibrium Processes ◽  
Valuable Method ◽  
Non Equilibrium

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts.

scholarly journals Symmetry-breaking in the endofullerene H2O@C60 revealed in the quantum dynamics of ortho and para-water: a neutron scattering investigation

2014 ◽  
Vol 16 (39) ◽  
pp. 21330-21339 ◽  
Author(s):  
Kelvin S. K. Goh ◽  
Mónica Jiménez-Ruiz ◽  
Mark R. Johnson ◽  
Stéphane Rols ◽  
Jacques Ollivier ◽  
...  
Keyword(s):  
Symmetry Breaking ◽  
Neutron Scattering ◽  
Ground State ◽  
Quantum Dynamics ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron

The splitting of the ortho-H2O ground state is clearly revealed by inelastic neutron scattering.

scholarly journals Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

2021 ◽  
Author(s):  
Cayo Gonçalves ◽  
Raphael D. Levine ◽  
Francoise Remacle
Keyword(s):  
Isotope Effect ◽  
Ground State ◽  
Quantum Dynamics ◽  
High Harmonic ◽  
Electronic States ◽  
Structural Rearrangement ◽  
Experimental Measurements ◽  
Strongly Coupled ◽  
Jahn Teller ◽  
Electronic Coherence

<p>An ultrafast structural, Jahn-Teller (JT) driven, electronic coherence mediated quantum dynamics in the CH<sub>4</sub><sup>+</sup> and CD<sub>4</sub><sup>+ </sup>cations that follows a sudden ionization by an XUV attopulse, exhibits a strong isotope effect. The JT effect makes the methane cation unstable in the T<sub>d</sub> geometry of the neutral. Upon the sudden ionization the cation is produced in a coherent superposition of three electronic states that are strongly coupled. On the ground state of the cation the few femtosecond structural rearrangement leads first to a geometrically less distorted D<sub>2d</sub> minimum followed by a reorganization to a shallow C<sub>2v</sub> minimum. The dynamics is computed for an ensemble of 8000 ions randomly oriented with respect to the polarization of the XUV pulse. The ratio, about 3, of the CD<sub>4</sub><sup>+</sup> and CH<sub>4</sub><sup>+</sup><sub> </sub>autocorrelation functions, is in agreement with experimental measurements of the high harmonic spectra. The high value of the ratio is attributed to the faster electronic coherence dynamics in CH<sub>4</sub><sup>+</sup>. </p>

Ground state of the universe in quantum cosmology

2016 ◽  
Vol 31 (02n03) ◽  
pp. 1641014 ◽  
Author(s):  
Natalia Gorobey ◽  
Alexander Lukyanenko
Keyword(s):  
Quantum Gravity ◽  
Ground State ◽  
Quantum Dynamics ◽  
Homogeneous Model ◽  
Cosmic Time ◽  
Matter Content ◽  
Closed Universe ◽  
Initial State ◽  
Covariant Quantum ◽  
The Universe

We find a physical state of a closed universe with the minimal excitation of the universe expansion energy in quantum gravity. It is an analog of the vacuum state of the ordinary quantum field theory in the Minkowsky space, but in our approach an energy of space of a closed universe together with the energy of its matter content are minimized. This ground state is chosen among an enlarged set of physical states, compared with the ordinary covariant quantum gravity. In our approach, physical states are determined by weak constraints: quantum mechanical averages of gravitational constraint operators equal zero. As a result, they appear to be non-static in such a modification of quantum gravity. Quantum dynamics of the universe is described by Schrödinger equation with a cosmic time determined by weak gravitational constraints. In order to obtain the observed megascopic universe with the inflation stage just after its quantum beginning, a lot of the energy in the form of the inflaton scalar field condensate is prescribed to the initial state. Parameters of the initial state for a homogeneous model of the universe are calculated.

Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reaction

2021 ◽  
Author(s):  
Delu Gao ◽  
Dunyou Wang
Keyword(s):  
Energy Efficiency ◽  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Quantum Reaction

The reaction probabilities, integral cross sections, energy efficiency and rate constants are investigated for the F + C2H6 reaction with a quantum reaction dynamics, wave-packet method. The ground-state integer cross...

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