Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

2003 ◽  
Vol 118 (20) ◽  
pp. 9266-9271 ◽  
Author(s):  
Xin Zhang ◽  
Guang-Hui Yang ◽  
Ke-Li Han ◽  
M. L. Wang ◽  
John Z. H. Zhang
Keyword(s):  
Isotope Effect ◽  
Quantum Dynamics ◽  
Svrt Model

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>

QUANTITATIVE QUANTUM DYNAMICS CALCULATION OF H2 + CH3 → H + CH4 REACTION

2002 ◽  
Vol 01 (01) ◽  
pp. 25-29 ◽  
Author(s):  
YI M. LI ◽  
JOHN Z. H. ZHANG
Keyword(s):  
Potential Energy ◽  
Chemical Reaction ◽  
Quantum Dynamics ◽  
Degrees Of Freedom ◽  
Energy Surface ◽  
Six Degrees Of Freedom ◽  
Dynamics Calculation ◽  
High Level ◽  
Microscopic Reaction ◽  
Svrt Model

We report in this paper quantum dynamics calculation of state-selected reaction probabilities for a benchmark chemical reaction H 2 + CH 3 → H + CH 4 on an ab initio potential energy surface. The quantum dynamics calculation is based on the recently developed semirigid vibrating rotor target (SVRT) model and involves six degrees of freedom. The present result is the first such high-level quantum dynamics calculation of microscopic reaction probability for a chemical reaction between two molecules with at least one of the reagents being larger than a diatomic molecule.

Ultrafast geometrical reorganization of a methane cation upon a sudden ionization: An isotope effect in electronic non equilibrium quantum dynamics

2021 ◽  
Author(s):  
Cayo C. M. Goncalves ◽  
Raphael D. Levine ◽  
Francoise Remacle
Keyword(s):  
Isotope Effect ◽  
Quantum Dynamics ◽  
Jahn Teller ◽  
Electronic Coherence ◽  
Non Equilibrium

An ultrafast structural, Jahn-Teller (JT) driven, electronic coherence mediated quantum dynamics in the CH4+ and CD4+ cations that follows a sudden ionization by an XUV attopulse, exhibits a strong isotope...

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>

The isotope effect in electronic expectation values: an all-quantum study of C6H6 and C6D6

1998 ◽  
Vol 93 (5) ◽  
pp. 801-807
Author(s):  
JOACHIM SCHULTE ◽  
MICHAEL BOHM ◽  
RAFAEL RAMIREZ
Keyword(s):  
Isotope Effect ◽  
Expectation Values

Isotope effect in the organic superconductor βH-(BEDT-TTF)2I3 where BEDT-TTF is bis (ethylenedithiotetrathiafulvalene)

1993 ◽  
Vol 3 (3) ◽  
pp. 871-885 ◽  
Author(s):  
P. Auban-Senzier ◽  
C. Bourbonnais ◽  
D. Jérome ◽  
C. Lenoir ◽  
P. Batail ◽  
...  
Keyword(s):  
Isotope Effect ◽  
Organic Superconductor

THE NOTHING THAT REALLY IS!

2016 ◽  
Vol 12 (1) ◽  
pp. 4172-4177
Author(s):  
Abdul Malek
Keyword(s):  
Quantum Dynamics ◽  
Theoretical Physics ◽  
Historical Evolution ◽  
Proper Understanding ◽  
Physical Universe ◽  
Wave Particle Duality ◽  
Negative Effect ◽  
Materialist Interpretation

The denial of the existence of contradiction is at the root of all idealism in epistemology and the cause for alienations.  This alienation has become a hindrance for the understanding of the nature and the historical evolution mathematics itself and its role as an instrument in the enquiry of the physical universe (1). A dialectical materialist approach incorporating  the role of the contradiction of the unity of the opposites, chance and necessity etc., can provide a proper understanding of the historical evolution of mathematics and  may ameliorate  the negative effect of the alienation in modern theoretical physics and cosmology. The dialectical view also offers a more plausible materialist interpretation of the bewildering wave-particle duality in quantum dynamics (2).

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