scholarly journals Initial state-selected scattering for the reactions H+CH4/CHD3 and F+CHD3 employing ring polymer molecular dynamics.

2022 ◽  
Author(s):  
Adrien Marjollet ◽  
Ludger Inhester ◽  
Ralph Welsch
Keyword(s):  
Molecular Dynamics ◽  
Initial State ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

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.

scholarly journals Investigating Tunneling Controlled Chemical Reactions Through Ab-Initio Ring Polymer Molecular Dynamics

2021 ◽  
Author(s):  
Xinyang Li ◽  
Pengfei Huo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Chemical Reaction ◽  
Quantum Tunneling ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Molecular System ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Dynamics Simulations

<div>We use the ab-initio ring polymer molecular dynamics (RPMD) approach to investigate tunneling controlled reactions in methylhydroxycarbene. Nuclear tunneling effects enable molecules to overcome the barriers which can not be overcome classically. Under low-temperature conditions, intrinsic quantum tunneling effects canfacilitate the chemical reaction in a pathway that is neither favored thermodynamically nor kinetically. This</div><div>behavior is referred to as the tunneling controlled chemical reaction and regarded as the third paradigm of chemical</div><div>reaction controls. In this work, we use the ab-initio RPMD approach to incorporate the tunneling effects in our quantum dynamics simulations. The reaction kinetics of two competitive reaction pathways at various temperatures are investigated with the Kohn-Sham density functional theory (KS-DFT) on-the-fly molecular dynamics simulations and the ring polymer quantization of the nuclei. The reaction rate constants obtained here agree extremely well with the experimentally measured rates. We demonstrate the feasibility of using ab-initio RPMD rate calculations in a realistic molecular system, and provide an interesting and important example for future investigations on reaction mechanisms dominated by quantum tunneling effects.</div>

scholarly journals Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

2020 ◽  
Vol 152 (12) ◽  
pp. 124117 ◽  
Author(s):  
Xuecheng Tao ◽  
Philip Shushkov ◽  
Thomas F. Miller
Keyword(s):  
Molecular Dynamics ◽  
Stationary Phase ◽  
Maximum Entropy ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Direct Shooting

scholarly journals An alternative derivation of ring-polymer molecular dynamics transition-state theory

2016 ◽  
Vol 144 (17) ◽  
pp. 174107 ◽  
Author(s):  
Timothy J. H. Hele ◽  
Stuart C. Althorpe
Keyword(s):  
Molecular Dynamics ◽  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Alternative Derivation ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals Ring Polymer Molecular Dynamics in Gas–Surface Reactions: Inclusion of Quantum Effects Made Simple

2019 ◽  
Vol 10 (23) ◽  
pp. 7475-7481 ◽  
Author(s):  
Qinghua Liu ◽  
Liang Zhang ◽  
Yongle Li ◽  
Bin Jiang
Keyword(s):  
Molecular Dynamics ◽  
Surface Reactions ◽  
Quantum Effects ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

2008 ◽  
Vol 450 (4-6) ◽  
pp. 253-257 ◽  
Author(s):  
Xinchuan Huang ◽  
Scott Habershon ◽  
Joel M. Bowman
Keyword(s):  
Molecular Dynamics ◽  
Infra Red ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

2015 ◽  
Vol 142 (19) ◽  
pp. 191101 ◽  
Author(s):  
Timothy J. H. Hele ◽  
Michael J. Willatt ◽  
Andrea Muolo ◽  
Stuart C. Althorpe
Keyword(s):  
Molecular Dynamics ◽  
Quantum Dynamics ◽  
Exact Quantum ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Bimolecular reaction rates from ring polymer molecular dynamics

2009 ◽  
Vol 130 (17) ◽  
pp. 174713 ◽  
Author(s):  
Rosana Collepardo-Guevara ◽  
Yury V. Suleimanov ◽  
David E. Manolopoulos
Keyword(s):  
Molecular Dynamics ◽  
Reaction Rates ◽  
Bimolecular Reaction ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics
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