Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation

2016 ◽  
Vol 144 (19) ◽  
pp. 194302 ◽  
Author(s):  
Mozhdeh Mohammadpour ◽  
Zahra Jamshidi
Keyword(s):  
Excited State ◽  
Density Functional ◽  
State Energy ◽  
Comparative Assessment ◽  
Excited State Energy ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Energy Gradient

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...

scholarly journals Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

2017 ◽  
Vol 13 (9) ◽  
pp. 4123-4145 ◽  
Author(s):  
Andrew J. Atkins ◽  
Francesco Talotta ◽  
Leon Freitag ◽  
Martial Boggio-Pasqua ◽  
Leticia González
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Energy ◽  
Time Dependent ◽  
Functional Theory ◽  
Excited State Energy ◽  
Energy Gaps ◽  
Dependent Density

TRANSITION FREQUENCY OF STRONG-COUPLING IMPURITY BOUND POLARON IN AN ASYMMETRIC QUANTUM DOT

2012 ◽  
Vol 11 (03) ◽  
pp. 1250026 ◽  
Author(s):  
CHENG-SHUN WANG ◽  
YU-FANG CHEN ◽  
JING-JIN XIAO
Keyword(s):  
Excited State ◽  
Coupling Strength ◽  
State Energy ◽  
Transition Frequency ◽  
Phonon Coupling ◽  
Excited State Energy ◽  
Bound Polaron ◽  
Asymmetric Quantum Dot ◽  
Asymmetric Quantum ◽  
Electron Phonon Coupling

Properties of the excited state of strong-coupling impurity bound polaron in an asymmetric quantum dot are studied by using linear combination operator and unitary transformation methods. The first internal excited state energy, the excitation energy and the transition frequency between the first internal excited and the ground states of the impurity bound polaron as functions of the transverse and the longitudinal effective confinement lengths of the dot, the electron–phonon coupling strength and the Coulomb bound potential were derived. Our numerical results show that they will increase with decreasing the effective confinement lengths, due to interesting quantum size confining effects. But they are an increasing functions of the Coulomb bound potential. The first internal excited state energy is a decreasing function of the electron–phonon coupling strength whereas the transition frequency and the excitation energy are an increasing one of the electron–phonon coupling strength.

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