Complete State-Resolved Non-Adiabatic Dynamics of the O(3P) + D2 → OD(X2Π) + D Reaction

2014 ◽  
Vol 136 (35) ◽  
pp. 12371-12384 ◽  
Author(s):  
Sridhar A. Lahankar ◽  
Jianming Zhang ◽  
Timothy K. Minton ◽  
Kenneth G. McKendrick
Keyword(s):  
Complete State ◽  
Adiabatic Dynamics

Zu Kants geschichtsphilosophischem "Chiliasmus"

2005 ◽  
Vol 2005 (1) ◽  
pp. 167-174 ◽  
Author(s):  
Werner Flach
Keyword(s):  
Human Beings ◽  
Complete State

Kant’s concept of chiliasm is part of his research about history. More specifically, it is an aspect of the empiriological strategy which Kant pursues through this research. The aim of this strategy is to combine in methodological necessity experience and reason by way of cultivation, civilisation and moralisation, in order to obtain the general and fundamental dignity of human beings instituted as the „Weltbürgerrecht“, the only complete state of enlightment and as that by apriority the telos of history.

scholarly journals Capturing fingerprints of conical intersection: Complementary information of non-adiabatic dynamics from linear x-ray probes

2021 ◽  
Vol 8 (3) ◽  
pp. 034101
Author(s):  
Deependra Jadoun ◽  
Mahesh Gudem ◽  
Markus Kowalewski
Keyword(s):  
Conical Intersection ◽  
Complementary Information ◽  
X Ray ◽  
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 Grasping Assisting Algorithm in Tele-Operated Robotic Gripper

2021 ◽  
Vol 11 (6) ◽  
pp. 2640
Author(s):  
Tomer Fine ◽  
Guy Zaidner ◽  
Amir Shapiro
Keyword(s):  
State Of The Art ◽  
Human Subjects ◽  
Quality Measures ◽  
Human Operator ◽  
Physical Presence ◽  
Complete State ◽  
The Future ◽  
Power Grasp ◽  
Grasp Quality

The involvement of Robots and automated machines in different industries has increased drastically in recent years. Part of this revolution is accomplishing tasks previously performed by humans with advanced robots, which would replace the entire human workforce in the future. In some industries the workers are required to complete different operations in hazardous or difficult environments. Operations like these could be replaced with the use of tele-operated systems that have the capability of grasping objects in their surroundings, thus abandoning the need for the physical presence of the human operator at the area while still allowing control. In this research our goal is to create an assisting system that would improve the grasping of a human operator using a tele-operated robotic gripper and arm, while advising the operator but not forcing a solution. For a given set of objects we computed the optimal grasp to be achieved by the gripper, based on two grasp quality measures of our choosing (namely power grasp and precision grasp). We then tested the performance of different human subjects who tried to grasp the different objects with the tele-operated system, while comparing their success to unassisted and assisted grasping. Our goal is to create an assisting algorithm that would compute optimal grasps and might be integrated into a complete, state-of-the-art tele-operated system.

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.

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

The rotation scheme of quantum states based on EPR pairs

2022 ◽  
Author(s):  
Si-Yu Xiong ◽  
Liang Tang ◽  
Qun Zhang ◽  
Dan Xue ◽  
Ming-Qiang Bai ◽  
...  
Keyword(s):  
Ground State ◽  
Short Distance ◽  
Small Range ◽  
Transmission Scheme ◽  
Single Qubit ◽  
Unknown State ◽  
Rotation Scheme ◽  
Complete State ◽  
State Formula ◽  
Bidirectional Transmission

In this paper, we give a further discussion of short-distance teleportation. We propose bidirectional, rotation and cyclic rotation teleportation schemes for short-distance participants, respectively. In our bidirectional transmission scheme, the quantum channel is still an EPR pair and an auxiliary qubit in the ground state [Formula: see text], and two participants can transmit an unknown single-qubit state to each other. In the rotation and cyclic rotation schemes, bidirectional transmission is performed between two adjacent participants in turn. The unknown state qubits of the participants collapse into the ground state after one bidirectional transmission, and can be used as auxiliary qubits in subsequent bidirectional transmission. After a complete state rotation, each participant has held the unknown state of the other participants, and the last one owned by the participant is still the original unknown state. Although the schemes we proposed are applicable to a small range of transmission, they have certain advantages in saving quantum resources.

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