Formation of NaCl through radiative association: Computations accounting for non-adiabatic dynamics

2020 ◽  
Vol 153 (11) ◽  
pp. 114305
Author(s):  
Magnus Gustafsson
Keyword(s):  
Radiative Association ◽  
Adiabatic Dynamics

scholarly journals Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

2021 ◽  
Author(s):  
Bin Zhao ◽  
Shanyu Han ◽  
Christopher L. Malbon ◽  
Uwe Manthe ◽  
David. R. Yarkony ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Previous Analysis ◽  
Branching Ratio ◽  
Energy Matrix ◽  
Elastic Channel ◽  
Electronically Excited ◽  
Oppenheimer Approximation ◽  
Electronic Motion ◽  
Adiabatic Dynamics ◽  
Good Agreement

AbstractThe Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresent in chemistry, and a detailed understanding of the non-adiabatic dynamics is still incomplete. Here we investigate the non-adiabatic quenching of electronically excited OH(A2Σ+) molecules by H2 molecules using full-dimensional quantum dynamics calculations for zero total nuclear angular momentum using a high-quality diabatic-potential-energy matrix. Good agreement with experimental observations is found for the OH(X2Π) ro-vibrational distribution, and the non-adiabatic dynamics are shown to be controlled by stereodynamics, namely the relative orientation of the two reactants. The uncovering of a major (in)elastic channel, neglected in a previous analysis but confirmed by a recent experiment, resolves a long-standing experiment–theory disagreement concerning the branching ratio of the two electronic quenching channels.

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

scholarly journals An ICR Study of an Association Reaction at Low Pressure

1980 ◽  
Vol 87 ◽  
pp. 305-306
Author(s):  
M.J. Mcewan ◽  
V. G. Anicich ◽  
W.T. Huntress ◽  
P. R. Kemperer ◽  
M. T. Bowers
Keyword(s):  
Pressure Range ◽  
Rate Coefficient ◽  
Low Pressure ◽  
Second Order ◽  
Radiative Association ◽  
Association Reaction

An ICR investigation of the association reactionCH3+ + HCN CH3.HCN+has shown the reaction follows second order kinetics over the pressure range 1 × 10-6 to 3 × 10-4 Torr with a rate coefficient of 2 × 10-10 cm3s-1. These results can be interpreted in terms of a saturated 3-body or radiative association mechanism.

Shell model simulations by adiabatic dynamics

1993 ◽  
Vol 5 (8) ◽  
pp. 1031-1038 ◽  
Author(s):  
P J Mitchell ◽  
D Fincham
Keyword(s):  
Shell Model ◽  
Model Simulations ◽  
Adiabatic Dynamics

scholarly journals Time-Rescaling of Dirac Dynamics: Shortcuts to Adiabaticity in Ion Traps and Weyl Semimetals

Entropy ◽  
2021 ◽  
Vol 23 (1) ◽  
pp. 81
Author(s):  
Agniva Roychowdhury ◽  
Sebastian Deffner
Keyword(s):  
Time Dependence ◽  
Unitary Transformation ◽  
Ion Traps ◽  
Time Frame ◽  
Effective Potentials ◽  
Shortcuts To Adiabaticity ◽  
Weyl Semimetals ◽  
Adiabatic Dynamics

Only very recently, rescaling time has been recognized as a way to achieve adiabatic dynamics in fast processes. The advantage of time-rescaling over other shortcuts to adiabaticity is that it does not depend on the eigenspectrum and eigenstates of the Hamiltonian. However, time-rescaling requires that the original dynamics are adiabatic, and in the rescaled time frame, the Hamiltonian exhibits non-trivial time-dependence. In this work, we show how time-rescaling can be applied to Dirac dynamics, and we show that all time-dependence can be absorbed into the effective potentials through a judiciously chosen unitary transformation. This is demonstrated for two experimentally relevant scenarios, namely for ion traps and adiabatic creation of Weyl points.

scholarly journals Insights into the deactivation of 5-bromouracil after ultraviolet excitation

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160202 ◽  
Author(s):  
Francesca Peccati ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Surface Hopping ◽  
Ultraviolet Excitation ◽  
Quantum Chemistry Calculations ◽  
Electronic Structure Methods ◽  
Dna Strands ◽  
Potential Applications ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations

5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer therapy. Here, the deactivation of 5-bromouracil after ultraviolet irradiation is investigated in the singlet and triplet manifold by accurate quantum chemistry calculations and non-adiabatic dynamics simulations. It is found that, after irradiation to the bright ππ * state, three main relaxation pathways are, in principle, possible: relaxation back to the ground state, intersystem crossing (ISC) and C–Br photodissociation. Based on accurate MS-CASPT2 optimizations, we propose that ground-state relaxation should be the predominant deactivation pathway in the gas phase. We then employ different electronic structure methods to assess their suitability to carry out excited-state dynamics simulations. MRCIS (multi-reference configuration interaction including single excitations) was used in surface hopping simulations to compute the ultrafast ISC dynamics, which mostly involves the 1 n O π * and 3 ππ * states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion

2014 ◽  
Vol 141 (23) ◽  
pp. 235101 ◽  
Author(s):  
Li Zhao ◽  
Pan-Wang Zhou ◽  
Bin Li ◽  
Ai-Hua Gao ◽  
Ke-Li Han
Keyword(s):  
Green Fluorescent Protein ◽  
Fluorescent Protein ◽  
Adiabatic Dynamics ◽  
Green Fluorescent
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