Ab initio large-amplitude quantum-tunneling dynamics in vinyl radical: a vibrationally adiabatic approach

2008 ◽  
Vol 10 (15) ◽  
pp. 2113 ◽  
Author(s):  
David J. Nesbitt ◽  
Feng Dong
Keyword(s):  
Ab Initio ◽  
Quantum Tunneling ◽  
Large Amplitude ◽  
Adiabatic Approach ◽  
Vinyl Radical ◽  
Tunneling Dynamics

scholarly journals Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study

2017 ◽  
Vol 147 (18) ◽  
pp. 184301 ◽  
Author(s):  
Sergey V. Ryazantsev ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Leonid Khriachtchev
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Spectroscopic Characterization ◽  
Ab Initio Study ◽  
Vinyl Radical

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 Infrared spectroscopy and tunneling dynamics of the vinyl radical in 4He nanodroplets

2013 ◽  
Vol 138 (17) ◽  
pp. 174302 ◽  
Author(s):  
Paul L. Raston ◽  
Tao Liang ◽  
Gary E. Douberly
Keyword(s):  
Infrared Spectroscopy ◽  
Vinyl Radical ◽  
Tunneling Dynamics

scholarly journals Scheme for accelerating quantum tunneling dynamics

2016 ◽  
Vol 93 (2) ◽  
Author(s):  
Anvar Khujakulov ◽  
Katsuhiro Nakamura
Keyword(s):  
Quantum Tunneling ◽  
Tunneling Dynamics
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