scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

2021 ◽  
Vol 23 (1) ◽  
pp. 151-172
Author(s):  
Gabriela Drabik ◽  
Janusz Szklarzewicz ◽  
Mariusz Radoń
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Wave Function ◽  
Spin State ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Methods ◽  
Functional Theory ◽  
Quantum Chemical Methods

Benchmarking quantum-chemical methods against experiment-derived spin-state energetics of metallocenes.

scholarly journals Monomolecular Films of Organic Diacyl Diperoxides on the Interface of the Phases Water–Air

2021 ◽  
Vol 15 (4) ◽  
pp. 536-542
Author(s):  
Volodymyr Dutka ◽  
◽  
Olena Aksimentyeva ◽  
Yaroslav Kovalskyi ◽  
Natalya Oshchapovska ◽  
...  
Keyword(s):  
Experimental Data ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Phase Interface ◽  
Chemical Methods ◽  
Conformational States ◽  
Quantum Chemical Methods ◽  
Monomolecular Films

Monomolecular films of diacyl diperoxides at the water–air phase interface have been studied. Their behaviour is influenced by the structure of the molecule and the solvent. The numerical values of the areas of molecules that are extrapolated to zero pressure are different, which indicates a different conformation of the molecules in the monolayer. The conformational states of diperoxides were calculated by quantum chemical methods. Experimental data and quantum chemical calculations are consistent with each other.

scholarly journals Ab initio Calculations of Absorption Coefficients of Small Carbon Hydride Molecules

1994 ◽  
Vol 146 ◽  
pp. 326-337
Author(s):  
S.D. Peyerimhoff
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Small Molecules ◽  
Excited States ◽  
Quantum Chemical ◽  
Special Importance ◽  
Absorption Coefficients ◽  
Chemical Methods ◽  
Theoretical Methods ◽  
Quantum Chemical Methods

Quantum chemical methods have become a powerful tool for investigating the electronic structure of small molecules in ground and excited states. This is particularly true for species which are not easily accessible by experiment, either because they are short-lived, for example, or unstable under laboratory conditions or difficult to detect since their signals are hidden by other, prevailing molecules. In this sense theoretical methods are of special importance for molecules in atmospheric, stellar and interstellar environments.

Understanding the luminescence properties of Cu(i) complexes: a quantum chemical perusal

2020 ◽  
Vol 22 (41) ◽  
pp. 23530-23544
Author(s):  
Nora Lüdtke ◽  
Jelena Föller ◽  
Christel M. Marian
Keyword(s):  
Excited State ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Luminescence Properties ◽  
Chemical Methods ◽  
Coordination Numbers ◽  
Quantum Chemical Methods

Electronic structures and excited-state properties of Cu(i) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods.

scholarly journals Effect of solvent molecules on the UV-Vis electronic spectra

2020 ◽  
Author(s):  
Ana Carolina Moralles Barbosa ◽  
Nelson H. Morgon
Keyword(s):  
Electronic Spectrum ◽  
Molecular Orbital ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Implicit Method ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Effect Of Solvent ◽  
Quantum Chemical Methods ◽  
Solvent Molecules

The effect of explicit molecules of solvent in the electronic spectrum of anhydride maleic groups was studied by quantum-chemical methods in ethanol and chloroform. An implicit method of solvation was also applied and showed no distinction between the two solvents. The addition of eight explicit molecules of the solvent resulted in an improvement of the calculated UV-Vis spectra. It was also possible to analyze the influence of different solvents in the molecular orbital associated with electronic transitions.

Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

Modelling Macroscopic Properties of Organic Species on the Basis of Quantum Chemical Analysis (on an Example of Inhibiting Efficiency of Ureides and Acetylides against Corrosion)

2014 ◽  
Vol 225 ◽  
pp. 7-12
Author(s):  
Georgy S. Beloglazov ◽  
Andrei A. Sikachina ◽  
Sergei M. Beloglazov
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
Chemical Methods ◽  
Organic Species ◽  
Quantum Chemical Methods ◽  
Homo And Lumo ◽  
Inhibitive Action ◽  
Quantum Chemical Data

The experimental data on efficiencies of a series of 7 ureides and 5 acetylides as inhibitors (IN) of corrosion of mild steel in Postgate B media compared to quantum chemical data; the following descriptors found to be essential to describe the inhibitive properties under given conditions: energies of the boundary molecular orbitals (HOMO and LUMO) and dipole moment. The inhibitive properties of the chosen ureides under given conditions are based on electron donating rather than accepting properties of their molecules. PM/3 method was found to be preferable compared to other quantum chemical methods used (i.e., MNDO, AM/1), and even non-empiricab initiomethods because it is found to be more helpful in explaining the mechanism of inhibitive action of organic species.

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