Role of Quantum Mechanical Tunneling on the γ-Effect of Silicon on Carbenes in 3-Trimethylsilylcyclobutylidene

2014 ◽  
Vol 118 (9) ◽  
pp. 2553-2558 ◽  
Author(s):  
Sharmistha Karmakar ◽  
Ayan Datta
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Tunneling

DFT studies on quantum mechanical tunneling in tautomerization of three-membered rings

2018 ◽  
Vol 20 (44) ◽  
pp. 28049-28058
Author(s):  
Kalyanashis Jana ◽  
Bishwajit Ganguly
Keyword(s):  
Dft Calculations ◽  
Membered Ring ◽  
Quantum Mechanical ◽  
Dft Studies ◽  
Quantum Mechanical Tunneling ◽  
Ring Systems ◽  
Tautomeric Forms ◽  
Shed Light

Amino–imino and keto–enol tautomerization processes in three-membered ring systems have been explored to examine the role of quantum mechanical tunneling along with aromaticity. The DFT calculations shed light on the role of aromaticity in tautomerization processes and as perceived this property may not contribute entirely to facilitate the formation of tautomeric forms.

scholarly journals Quantum postulate vs. quantum nonlocality: on the role of the Planck constant in Bell’s argument

2021 ◽  
Vol 51 (1) ◽  
Author(s):  
Andrei Khrennikov
Keyword(s):  
Quantum Nonlocality ◽  
Quantum Mechanical ◽  
Quantum Foundations ◽  
Planck Constant ◽  
Variable Model ◽  
Basic Principles ◽  
Fundamental Feature ◽  
Hidden Variable ◽  
Bell Model

AbstractWe present a quantum mechanical (QM) analysis of Bell’s approach to quantum foundations based on his hidden-variable model. We claim and try to justify that the Bell model contradicts to the Heinsenberg’s uncertainty and Bohr’s complementarity principles. The aim of this note is to point to the physical seed of the aforementioned principles. This is the Bohr’s quantum postulate: the existence of indivisible quantum of action given by the Planck constant h. By contradicting these basic principles of QM, Bell’s model implies rejection of this postulate as well. Thus, this hidden-variable model contradicts not only the QM-formalism, but also the fundamental feature of the quantum world discovered by Planck.

Spin-forbidden heavy-atom tunneling in the ring-closure of triplet cyclopentane-1,3-diyl

2021 ◽  
Author(s):  
Luís P. Viegas ◽  
Cláudio Manaia Nunes ◽  
Rui Fausto
Keyword(s):  
Heavy Atom ◽  
Ring Closure ◽  
Quantum Mechanical ◽  
Quantum Mechanical Tunneling

In 1975, Buchwalter and Closs reported one of the first examples of heavy-atom quantum mechanical tunneling (QMT) by studying the ring closure of triplet cyclopentane-1,3-diyl to singlet bicyclo[2.1.0]pentane in cryogenic...

scholarly journals Детерминизм локального атомного упорядочения в монослоях золота в формировании их электронной структуры

2022 ◽  
Vol 64 (3) ◽  
pp. 303
Author(s):  
В.Л. Карбовский ◽  
А.А. Романский ◽  
Л.И. Карбовская ◽  
В.В. Стонис
Keyword(s):  
Coordination Sphere ◽  
Electronic States ◽  
Mutual Arrangement ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
The Third ◽  
Long Range Interactions ◽  
Valence Bands ◽  
D Orbitals

The total and partial densities of electronic states of gold monolayer structures of different symmetry are calculated by the quantum mechanical calculations methods in the DFT approximation. It is shown that the first coordination sphere is determinant in the formation of the fine structure and the extent of the valence bands of the monolayer gold structures under study. The peaks splitting of the TDOS curve, which leads to its finer structure, is influenced not only by the lengths of interatomic bonds but also by the mutual arrangement of atoms. The influence of long-range interactions on the electronic structure of gold monolayers has been established. For example, for the (110) plane, a change in the atomic ordering in the third coordination sphere as a result of the introduction of a vacancy leads to noticeable changes in the TDOS curve, which indicates either a significant role of the atoms of the third coordination sphere or a significant redistribution of the interaction of d-orbitals of different symmetries of close neighbours. A correlation between the packing density, as well as the number of neighbours in the first coordination sphere, and the width of the energy band of gold monolayers has been established.

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