Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes

2005 ◽  
Vol 44 (18) ◽  
pp. 6174-6182 ◽  
Author(s):  
Carmen Herrmann ◽  
Johannes Neugebauer ◽  
John A. Gladysz ◽  
Markus Reiher
Keyword(s):  
Spin State ◽  
State Energy ◽  
Theoretical Study ◽  
Local Spin

POLARON IN A QUANTUM DOT UNDER AN ELECTRIC FIELD

2007 ◽  
Vol 21 (24) ◽  
pp. 1635-1642
Author(s):  
MIAN LIU ◽  
WENDONG MA ◽  
ZIJUN LI
Keyword(s):  
Quantum Dot ◽  
Electric Field ◽  
Field Intensity ◽  
Ground State Energy ◽  
Ground State ◽  
Electric Field Intensity ◽  
State Energy ◽  
Theoretical Study ◽  
The Moment ◽  
Transformation Methods

We conducted a theoretical study on the properties of a polaron with electron-LO phonon strong-coupling in a cylindrical quantum dot under an electric field using linear combination operator and unitary transformation methods. The changing relations between the ground state energy of the polaron in the quantum dot and the electric field intensity, restricted intensity, and cylindrical height were derived. The numerical results show that the polar of the quantum dot is enlarged with increasing restricted intensity and decreasing cylindrical height, and with cylindrical height at 0 ~ 5 nm , the polar of the quantum dot is strongest. The ground state energy decreases with increasing electric field intensity, and at the moment of just adding electric field, quantum polarization is strongest.

Theoretical study on the reduction reactions from solid char(N): The effect of the nearby group and the high-spin state

Energy ◽  
2019 ◽  
Vol 189 ◽  
pp. 116286 ◽  
Author(s):  
Hai Zhang ◽  
Lei Luo ◽  
Jiaxun Liu ◽  
Anyao Jiao ◽  
Jianguo Liu ◽  
...  
Keyword(s):  
High Spin ◽  
Spin State ◽  
Theoretical Study ◽  
High Spin State ◽  
Reduction Reactions

Theoretical Study on the Negative Thermal Expansion Perovskite LaCu3Fe4O12: Pressure-Triggered Transition of Magnetism, Charge, and Spin State

2017 ◽  
Vol 56 (11) ◽  
pp. 6371-6379 ◽  
Author(s):  
Junling Meng ◽  
Lifang Zhang ◽  
Fen Yao ◽  
Xiong Zhang ◽  
Wenwen Zhang ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Spin State ◽  
Theoretical Study ◽  
Negative Thermal Expansion

A Simulation of the Thermal Performance of a Small Solar Chimney Already Installed in a Building

2012 ◽  
Vol 135 (1) ◽  
Author(s):  
J. Arce ◽  
J. P. Xamán ◽  
G. Álvarez ◽  
M. J. Jiménez ◽  
R. Enríquez ◽  
...  
Keyword(s):  
Flow Rate ◽  
State Energy ◽  
Theoretical Study ◽  
Volumetric Flow Rate ◽  
Metallic Plate ◽  
Balance Equations ◽  
Solar Chimney ◽  
Concrete Wall ◽  
Glass Cover ◽  
Heat Absorber

In this paper we present a theoretical study of a small solar chimney. The dimensions of the solar chimney channel are 1.95 m high, 1.70 m wide, and 0.24 m deep. The channel of the solar chimney has in its backside a metallic plate as a solar heat absorber, and it is attached to a concrete wall, which acts as storage and thermal insulation. On the front part of the chimney a glass cover is used to decrease the heat losses to the exterior. For this theoretical study, the steady-state energy balance equations were solved numerically for each element of the solar chimney. The results showed the temperature profiles for the glass cover, the air inside the channel, and the metallic plate. Also, the air mass flow rate was determined. When solar irradiance increases from 100 to 700 W/m2, the maximum instantaneous efficiency of the system varies from 28% to 37%, and also, the volumetric flow rate increases from 61 to 147 m3/h.

scholarly journals The effect of coordination of alkanes, Xe and CO2 (η1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3

2019 ◽  
Vol 220 ◽  
pp. 86-104 ◽  
Author(s):  
Xue Wu ◽  
Zhen Liu ◽  
Thomas S. Murphy ◽  
Xue Z. Sun ◽  
Magnus W. D. Hanson-Heine ◽  
...  
Keyword(s):  
Organometallic Chemistry ◽  
Spin State ◽  
Theoretical Study ◽  
Addition Reactions ◽  
Ligand Addition

A study is presented of ligand addition reactions of the fragment 3CpMn(CO)2 formed upon photolysis of CpMn(CO)3.

Accurate calculation of spin-state energy gaps in Fe(III) Spin-Crossover systems using Density Functional Methods

2021 ◽  
Author(s):  
Daniel Vidal ◽  
Jordi Ribas-Ariño ◽  
Jordi Cirera
Keyword(s):  
Spin State ◽  
Density Functional ◽  
Spin Crossover ◽  
State Energy ◽  
Accurate Calculation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Energy Gaps

Fe(III) complexes are receiving ever-increasing attention as spin crossover (SCO) systems because they are usually air stable, as opposed to Fe(II) complexes, which are prone to oxidation. Here, we present...

Sign in / Sign up

Export Citation Format

Share Document