Accuracy of Theoretical Potential Energy Profiles along Proton-Transfer Coordinate for XH−NH3(X = F, Cl, Br) Hydrogen-Bonded Complexes

2002 ◽  
Vol 106 (13) ◽  
pp. 3197-3201 ◽  
Author(s):  
Małgorzata Biczysko ◽  
Zdzisław Latajka
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Energy Profiles ◽  
Potential Energy Profiles ◽  
Bonded Complexes ◽  
Hydrogen Bonded

ChemInform Abstract: Potential Energy Profiles of Proton Transfer Processes in Cationic Clusters

ChemInform ◽  
2010 ◽  
Vol 31 (13) ◽  
pp. no-no
Author(s):  
J. Bertran ◽  
A. Oliva ◽  
L. Rodriguez-Santiago ◽  
M. Sodupe
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Transfer Processes ◽  
Energy Profiles ◽  
Potential Energy Profiles

A theoretical exploration of the nonradiative deactivation of hydrogen-bond complexes: isoindole–pyridine and quinoline–pyrrole

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97619-97628 ◽  
Author(s):  
Reza Omidyan ◽  
Mohammad Salehi ◽  
Gholamhassan Azimi
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Proton Transfer ◽  
Excited States ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Nonradiative Deactivation ◽  
Energy Profiles ◽  
Pyridine Complex ◽  
Potential Energy Profiles

CC2 potential energy profiles of the ground and excited states of the isoindole–pyridine complex along the proton transfer reaction coordinate are studied.

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

Potential energy profiles for unimolecular reactions of organic ions: [C3H8N]+ and [C3H7O]+

1978 ◽  
Vol 13 (12) ◽  
pp. 721-728 ◽  
Author(s):  
Richard D. Bowen ◽  
Dudley H. Williams ◽  
G. Hvistendahl ◽  
John R. Kalman
Keyword(s):  
Potential Energy ◽  
Unimolecular Reactions ◽  
Organic Ions ◽  
Energy Profiles ◽  
Potential Energy Profiles

scholarly journals Photon Enhanced Interaction and Entanglement in Semiconductor Position-Based Qubits

2019 ◽  
Vol 9 (21) ◽  
pp. 4534 ◽  
Author(s):  
Panagiotis Giounanlis ◽  
Elena Blokhina ◽  
Dirk Leipold ◽  
Robert Staszewski
Keyword(s):  
Potential Energy ◽  
Entanglement Entropy ◽  
Electrostatic Actuation ◽  
Quantum States ◽  
Quantum Trajectory ◽  
Energy Profiles ◽  
Si Quantum Dot ◽  
And Control ◽  
Potential Energy Profiles ◽  
External Driving

CMOS technologies facilitate the possibility of implementing quantum logic in silicon. In this work, we discuss a minimalistic modelling of entangled photon communication in semiconductor qubits. We demonstrate that electrostatic actuation is sufficient to construct and control desired potential energy profiles along a Si quantum dot (QD) structure allowing the formation of position-based qubits. We further discuss a basic mathematical formalism to define the position-based qubits and their evolution under the presence of external driving fields. Then, based on Jaynes–Cummings–Hubbard formalism, we expand the model to include the description of the position-based qubits involving four energy states coupled with a cavity. We proceed with showing an anti-correlation between the various quantum states. Moreover, we simulate an example of a quantum trajectory as a result of transitions between the quantum states and we plot the emitted/absorbed photos in the system with time. Lastly, we examine the system of two coupled position-based qubits via a waveguide. We demonstrate a mechanism to achieve a dynamic interchange of information between these qubits over larger distances, exploiting both an electrostatic actuation/control of qubits and their photon communication. We define the entanglement entropy between two qubits and we find that their quantum states are in principle entangled.

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