Reduced and Exact Quantum Dynamics of the Vibrational Relaxation of a Molecular System Interacting with a Finite-Dimensional Bath

2012 ◽  
Vol 116 (46) ◽  
pp. 11118-11127 ◽  
Author(s):  
Foudhil Bouakline ◽  
Franziska Lüder ◽  
Rocco Martinazzo ◽  
Peter Saalfrank
Keyword(s):  
Vibrational Relaxation ◽  
Quantum Dynamics ◽  
Molecular System ◽  
Finite Dimensional ◽  
Exact Quantum

Coherent Ring Currents in Chiral Aromatic Molecules Induced by Linearly Polarized UV Laser Pulses

2013 ◽  
Vol 543 ◽  
pp. 381-384 ◽  
Author(s):  
Manabu Kanno ◽  
Hirohiko Koho ◽  
Hirobumi Mineo ◽  
Sheng Hsien Lin ◽  
Yuichi Fujimura
Keyword(s):  
Aromatic Ring ◽  
Quantum Dynamics ◽  
Ring Current ◽  
Molecular System ◽  
Laser Pulses ◽  
Uv Laser ◽  
Aromatic Molecules ◽  
Ring Currents ◽  
Linearly Polarized ◽  
Coherent Ring

In recent years, laser control of electrons in molecular system and condensed matter has attracted considerable attention with rapid progress in laser science and technology [. In particular, control of π-electron rotation in photo-induced chiral aromatic molecules has potential utility to the next-generation ultrafast switching devices. In this paper, we present a fundamental principle of generation of ultrafast coherent ring currents and the control in photo-induced aromatic molecules. This is based on quantum dynamics simulations of π-electron rotations and preparation of unidirectional angular momentum by ultrashort UV laser pulses properly designed. For this purpose, we adopt 2,5-dichloro [(3,6) pyrazinophane (DCPH) fixed on a surface, which is a real chiral aromatic molecule with plane chirality. Here π electrons can be rotated along the aromatic ring clockwise or counterclockwise by irradiation of a linearly polarized laser pulse with the properly designed photon polarization direction and the coherent ring current with the definite direction along the aromatic ring is prepared. This is contrast to ordinary ring current in an achiral aromatic ring molecule with degenerate electronic excited state, which is prepared by a circularly polarized laser [2]. In this case, π electrons rotate along the Z-axis of the laboratory coordinates, while for the present case electrons rotate along the z-axis in molecular Cartesian coordinates. It should be noted that signals originated from the coherent ring currents prepared by linearly polarized ultrashort UV lasers are specific to the chiral molecule of interest.

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 Exact quantum dynamics of XXZ central spin problems

2019 ◽  
Vol 99 (17) ◽  
Author(s):  
Wen-Bin He ◽  
Stefano Chesi ◽  
Hai-Qing Lin ◽  
Xi-Wen Guan
Keyword(s):  
Quantum Dynamics ◽  
Exact Quantum

scholarly journals Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

2020 ◽  
Vol 22 (5) ◽  
pp. 2792-2802
Author(s):  
Gustavo Avila ◽  
Dóra Papp ◽  
Gábor Czakó ◽  
Edit Mátyus
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Van Der Waals ◽  
Dispersion Interactions ◽  
Van Der Waals Complex ◽  
Exact Quantum

A full-dimensional ab initio potential energy surface is developed and utilized in full-dimensional variational vibrational computations for the CH4·Ar van-der-Waals complex.

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

Quantum state-to-state study for (H−(D−),HD) collisions on two potential energy surfaces

2019 ◽  
Vol 21 (13) ◽  
pp. 7196-7207 ◽  
Author(s):  
Xiaohu He ◽  
Wenliang Li ◽  
Huiyan Meng ◽  
Chuanliang Li ◽  
Guqing Guo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Quantum State ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Exact Quantum ◽  
State Study ◽  
Energy Surfaces

Revealing the reaction mechanisms of the H−/D− + HD reaction – an exact quantum dynamics study on two potential energy surfaces.

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