scholarly journals Quantum dynamics with ab initio potentials

2021 ◽  
Vol 155 (8) ◽  
pp. 080401
Author(s):  
Hua Guo ◽  
Graham Worth ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Quantum Dynamics ◽  
Ab Initio Potentials

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.

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

1999 ◽  
Vol 118 (2-3) ◽  
pp. 166-184 ◽  
Author(s):  
Dominik Marx ◽  
Mark E. Tuckerman ◽  
Glenn J. Martyna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Dynamics

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>

Coupled‐channel scattering calculations of ICN(ÖX̃) photodissociation using ab initio potentials

1994 ◽  
Vol 101 (11) ◽  
pp. 9469-9479 ◽  
Author(s):  
Joel M. Bowman ◽  
Rudolph C. Mayrhofer ◽  
Yoshiaki Amatatsu
Keyword(s):  
Ab Initio ◽  
Ab Initio Potentials ◽  
Coupled Channel

Ab initio SOFA quantum dynamics for chemical reaction

1999 ◽  
Vol 307 (5-6) ◽  
pp. 453-462 ◽  
Author(s):  
D.H. Zhang ◽  
D.Y. Wang ◽  
T. Peng ◽  
J.Z.H. Zhang
Keyword(s):  
Ab Initio ◽  
Chemical Reaction ◽  
Quantum Dynamics
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