scholarly journals Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4→ OH + CH3Reaction: Contributions of Quantum Effects

2012 ◽  
Vol 4 (1) ◽  
pp. 48-52 ◽  
Author(s):  
Yongle Li ◽  
Yury V. Suleimanov ◽  
Minghui Yang ◽  
William H. Green ◽  
Hua Guo
Keyword(s):  
Molecular Dynamics ◽  
Rate Constants ◽  
Quantum Effects ◽  
Thermal Rate Constants ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals An experimental and theoretical investigation of the C(1D) + D2 reaction

2017 ◽  
Vol 19 (1) ◽  
pp. 480-486 ◽  
Author(s):  
Kevin M. Hickson ◽  
Yury V. Suleimanov
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Theoretical Investigation ◽  
Rate Constants ◽  
Molecular Dynamics Calculations ◽  
P Rate ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Rate constants derived from ring polymer molecular dynamics calculations confirm the validity of this method for studying low-temperature complex-forming reactions

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

scholarly journals On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7250
Author(s):  
Yukinobu Takahashi ◽  
Yu Hashimoto ◽  
Kohei Saito ◽  
Toshiyuki Takayanagi
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Quantum Effects ◽  
Experimental Spectrum ◽  
Computational Time ◽  
Oxalate Anion ◽  
Dissociative Photodetachment ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Nuclear Quantum Effects

The dissociative photodetachment dynamics of the oxalate anion, C2O4H− + hν → CO2 + HOCO + e−, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear quantum effects at the density-functional theory level in order to compare with the recent experimental study using photoelectron–photofragment coincidence spectroscopy. To reduce computational time, the force acting on each bead of ring-polymer was approximately calculated from the first and second derivatives of the potential energy at the centroid position of the nuclei beads. We find that the calculated photoelectron spectrum qualitatively reproduces the experimental spectrum and that nuclear quantum effects are playing a role in determining spectral widths. The calculated coincidence spectrum is found to reasonably reproduce the experimental spectrum, indicating that a relatively large energy is partitioned into the relative kinetic energy between the CO2 and HOCO fragments. This is because photodetachment of the parent anion leads to Franck–Condon transition to the repulsive region of the neutral potential energy surface. We also find that the dissociation dynamics are slightly different between the two isomers of the C2O4H− anion with closed- and open-form structures.

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