Binding Energies of the Neutral and Ionic Clusters of Naphthalene in Their Ground Electronic States

2003 ◽  
Vol 107 (22) ◽  
pp. 4381-4386 ◽  
Author(s):  
Takashige Fujiwara ◽  
Edward C. Lim
Keyword(s):  
Electronic States ◽  
Binding Energies ◽  
Ionic Clusters

Research Optical Characteristics of H2S Molecule Adsorption on Agn (n=2,4,6) Clusters

2013 ◽  
Vol 321-324 ◽  
pp. 499-502
Author(s):  
Hong Zhou ◽  
Jun Feng Wang ◽  
Jun Qing Wen ◽  
Wei Bin Cheng ◽  
Jun Fei Wang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Binding Energies ◽  
Optical Characteristics ◽  
Functional Theory ◽  
Calculation Results ◽  
Planar Geometries

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of AgnH2S (n=2, 4, 6) clusters. The lowest-energy structures of Ag2, Ag4, Ag6, Ag2H2S, Ag4H2S and Ag6H2S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag2, Ag4and Ag6clusters are planar geometries. The binding energies of Agn(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag4cluster with that of Ag6cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.

A quantum Monte Carlo study on electron correlation effects in small aluminum hydride clusters

2015 ◽  
Vol 39 (3) ◽  
pp. 2195-2201 ◽  
Author(s):  
J. Higino Damasceno ◽  
J. N. Teixeira Rabelo ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Electron Correlation ◽  
Quantum Monte Carlo ◽  
Aluminum Hydride ◽  
Monte Carlo Study ◽  
Binding Energies ◽  
Electron Interaction ◽  
Correlation Effects ◽  
Ionic Clusters ◽  
Electron Correlation Effects

Using accurate methods we calculate binding energies to discuss the electron–electron interaction in the formation of AlnHm ionic clusters.

ABEEM/MM-BASED PAIR POTENTIAL FOR MOLECULAR DYNAMICS SIMULATION OF Fe2+(aq) AND Fe3+(aq)

2006 ◽  
Vol 05 (spec01) ◽  
pp. 341-353 ◽  
Author(s):  
XIN LI ◽  
ZHONG-ZHI YANG
Keyword(s):  
Pair Potential ◽  
High Spin State ◽  
Binding Energies ◽  
Dynamics Simulation ◽  
Water Model ◽  
Ionic Clusters ◽  
Dynamic Simulations ◽  
Electronegativity Equalization Method ◽  
Hydration Shells ◽  
Dynamical Properties

On the basis of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM), we have constructed the effective Fe 2+ and Fe 3+ ion-water potential by fitting to ab initio structures and binding energies for ionic clusters, where Fe 2+ and Fe 3+ ions are in their high spin state. We then apply the ion-water interaction potential in combination with the ABEEM-7P water model to molecular dynamic simulations of single-ion Fe 2+( aq ) and Fe 3+( aq ) solutions, managing to reproduce many experimental, structural and dynamical properties of the solutions. The effects of ionic charges on structural and dynamical properties of water molecules in the hydration shells are discussed.

Electronic states and binding energies in ZnS-ZnSe superlattices

1994 ◽  
Vol 50 (24) ◽  
pp. 18231-18239 ◽  
Author(s):  
B. Gil ◽  
T. Cloitre ◽  
M. Di Blasio ◽  
P. Bigenwald ◽  
L. Aigouy ◽  
...  
Keyword(s):  
Electronic States ◽  
Binding Energies

scholarly journals Low-Lying Electronic States of the Nickel Dimer

2021 ◽  
Vol 9 ◽  
Author(s):  
Patrick K. Tamukong ◽  
Mark R. Hoffmann
Keyword(s):  
Excited State ◽  
Ground State ◽  
Electronic States ◽  
Binding Energies ◽  
Spectroscopic Constants ◽  
Equilibrium Geometry ◽  
Dissociation Limit ◽  
Full Potential ◽  
Theoretical Studies ◽  
Dissociation Channel

The generalized Van Vleck second order multireference perturbation theory (GVVPT2) method was used to investigate the low-lying electronic states of Ni2. Because the nickel atom has an excitation energy of only 0.025 eV to its first excited state (the least in the first row of transition elements), Ni2 has a particularly large number of low-lying states. Full potential energy curves (PECs) of more than a dozen low-lying electronic states of Ni2, resulting from the atomic combinations 3F4 + 3F4 and 3D3 + 3D3, were computed. In agreement with previous theoretical studies, we found the lowest lying states of Ni2 to correlate with the 3D3 + 3D3 dissociation limit, and the holes in the d-subshells were in the subspace of delta orbitals (i.e., the so-dubbed δδ-states). In particular, the ground state was determined as X 1Γg and had spectroscopic constants: bond length (Re) = 2.26 Å, harmonic frequency (ωe) = 276.0 cm−1, and binding energy (De) = 1.75 eV; whereas the 1 1Σg+ excited state (with spectroscopic constants: Re = 2.26 Å, ωe = 276.8 cm−1, and De = 1.75) of the 3D3 + 3D3 dissociation channel lay at only 16.4 cm−1 (0.002 eV) above the ground state at the equilibrium geometry. Inclusion of scalar relativistic effects through the spin-free exact two component (sf-X2C) method reduced the bond lengths of both of these two states to 2.20 Å, and increased their binding energies to 1.95 eV and harmonic frequencies to 296.0 cm−1 for X 1Γg and 297.0 cm−1 for 1 1Σg+. These values are in good agreement with experimental values of Re = 2.1545 ± 0.0004 Å, ωe = 280 ± 20 cm−1, and D0 = 2.042 ± 0.002 eV for the ground state. All states considered within the 3F4 + 3F4 dissociation channel proved to be energetically high-lying and van der Waals-like in nature. In contrast to most previous theoretical studies of Ni2, full PECs of all considered electronic states of the molecule were produced.

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Electronic States near the Fermi Level in the Antiferromagnetic and Ferromagnetic Spinels of Zn 1− x Cu x Cr 2 Se 4 ; 0.0 ≤ x ≤ 1.0

2002 ◽  
Vol 75 (4-5) ◽  
pp. 359-371
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
M. Yoshimura ◽  
H. Fujii ◽  
Jae-Young Choi ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic States

Electronic states of the Cs+ ion

1997 ◽  
Vol 94 ◽  
pp. 1794-1801 ◽  
Author(s):  
C Destandau ◽  
G Chambaud ◽  
P Rosmus
Keyword(s):  
Electronic States
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