Enhancement of the dynamical dipole moment in adsorbed molecules: Theoretical studies for CO/Cu(100)

1984 ◽  
Vol 30 (12) ◽  
pp. 7313-7316 ◽  
Author(s):  
K. Hermann ◽  
P. S. Bagus ◽  
C. W. Bauschlicher
Keyword(s):  
Dipole Moment ◽  
Theoretical Studies ◽  
Adsorbed Molecules

Electrochemical and Theoretical Studies of Inula viscosa Extract as Green Corrosion Inhibitor for Mild Steel in Hydrochloric Acid Solution

2021 ◽  
Vol 406 ◽  
pp. 406-418
Author(s):  
Souhir Elhassasna ◽  
Harkati Brahim ◽  
Hadjar Samah
Keyword(s):  
Dipole Moment ◽  
Theoretical Studies ◽  
Inhibition Rate ◽  
Total Dipole Moment ◽  
Impedance Measurements ◽  
Atomic Properties ◽  
Green Corrosion Inhibitor ◽  
Maximum Inhibition ◽  
Homo And Lumo ◽  
The Absolute

In this employ, we deliberate the effectuality of corroding inhibition of carbon steel API 5 L Gr – B in HCl 1M solution using the n-butanolic extract taken of Inula Viscosa plant. The repressive strength was observed by the electrochemical methods, Videlicet potentiodynamic condition and impedance measurements. The results indicated that the forbiddance efficiency increases with exploding choose attention. A maximum inhibition rate of 92.37 % was recorded at 600 ppm of inhibitor denseness according to the potentiodynamic measurements. The extract seems to be a goodness corroding inhibitor of electrode writing based on the obtained results. The adsorption on the element articulator was instituted to obey to Langmuir isotherm. In expansion, the HOMO and LUMO analyzing were carried out utilizing the useful thickness hypothesis strategy (DFT / B3LYP). Since HOMO and LUMO are the foremost critical orbitals in atoms, they are exceptionally valuable for understanding certain atomic properties. In expansion, from the outcome of the DFT calculations, we obtained as follows: the total dipole moment of the molecule (μ), the absolute hardness (η), the absolute electronic negativity (χ).

scholarly journals Synthesis, FT-IR, Bandgap Offset, Polarizability and Hyperpolarizability of 3,4-diamino-6-ehtyl-6H-pyrano[3,2-c]quinoline-2,5-dione (DAPQ) and Cu-2DAPQ as a Promising Organometallic Material: Experimental and Theoretical Studies

2020 ◽  
Vol 11 (1) ◽  
pp. 8538-8549
Keyword(s):  
Dipole Moment ◽  
Theoretical Model ◽  
Theoretical Studies ◽  
Linear Optics ◽  
Total Dipole Moment ◽  
Non Linear Optics ◽  
Non Linear ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In our research, a comparative experimental and computational IR spectra of DAPQ have performed utilizing B3LYP/6-311G level. DAPQ hold over total dipole moment (TDM) (5.18 Debye), and HOMO/LUMO offset (3.76 eV). A theoretical model has been established to inspect the interaction between Cu+4 and N atoms associated with (-NH2)2 terminals of DAPQ. TDM for Cu-2DAPQ has been improved by 70.38% (17.49 Debye). Also, Cu-2DAPQ spin became doublet, which gives rise to the band splitting into Alpha and Beta MOs with energies 2.58 and 1.31 eV, respectively. Moreover, Cu-2DAPQ hyperpolarizability (βtot) is 200 times larger over urea (ref. βurea = 0.3728 x10-30 esu). Eventually, the non-linear optical response has been improved by 94.53%. Such outstanding improvement nominates Cu-2DAPQ as a promising MOF material for both Photovoltaic and non-linear optics applications.

THE DIPOLE MOMENT INTERACTION OF BOUND EXCITONS IN HIGHLY EXCITED CdS

1985 ◽  
Vol 46 (C7) ◽  
pp. C7-221-C7-225
Author(s):  
Bao Qingcheng ◽  
Dai Rensong ◽  
Xu Xurong
Keyword(s):  
Dipole Moment ◽  
Moment Interaction
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