scholarly journals Data summary for the evaluation of potential surface collapse at the BRISTOL underground nuclear event

2018 ◽  
Author(s):  
Jeff L. Wagoner
Keyword(s):  
Potential Surface ◽  
Nuclear Event ◽  
Surface Collapse

An alternative model of the vibronic coupling in octahedral complexes

1988 ◽  
Vol 53 (6) ◽  
pp. 1134-1140
Author(s):  
Martin Breza ◽  
Peter Pelikán
Keyword(s):  
Linear Regression ◽  
Alternative Model ◽  
Potential Surface ◽  
Analytical Formula ◽  
Coupling Model ◽  
Regression Method ◽  
Vibronic Coupling ◽  
Linear Regression Method ◽  
Active Systems ◽  
Jahn Teller

It is suggested that for some transition metal hexahalo complexes, the Eg-(a1g + eg) vibronic coupling model is better suited than the classical T2g-(a1g + eg) model. For the former, alternative model, the potential constants in the analytical formula are evaluated from the numerical map of the adiabatic potential surface by using the linear regression method. The numerical values for 29 hexahalo complexes of the 1st row transition metals are obtained by the CNDO/2 method. Some interesting trends of parameters of such Jahn-Teller-active systems are disclosed.

The empirical conformational surface of the co(ethylenediamine) ring

1990 ◽  
Vol 55 (6) ◽  
pp. 1427-1434 ◽  
Author(s):  
František Pavelčík ◽  
Eva Luptáková
Keyword(s):  
Potential Surface ◽  
Chelate Ring ◽  
Statistical Treatment ◽  
Mirror Image ◽  
Fold Axis ◽  
Empirical Potential ◽  
Reduction Of Dimensionality ◽  
Envelope Conformation ◽  
Structural Correlation ◽  
Structural Database

The conformational surface of the Co(en) chelate ring was studied by the method of structural correlation. The reduction of dimensionality of the conformation problem was achieved by employing the pseudorotation concept. The empirical potential surface was obtained by statistical treatment of 743 independent conformations from the Cambridge Structural Database. The theoretical potential surface was obtained by molecular mechanics. The minimal-energy conformation is gauche with the Co atom on the two-fold axis. Conformational flexibility also includes an envelope conformation with the N atom bent out of the plane. The transition between the mirror-image symmetrical conformations can occur by a pseudorotation pathway and is accompanied by increased planarity of the ring. The transition state is an envelope conformation with an out-plane Co atom.

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

scholarly journals Carcass orientation and drip time affect potential surface water carryover for broiler carcasses subjected to a post-chill water dip or spray

2017 ◽  
Vol 96 (1) ◽  
pp. 241-245 ◽  
Author(s):  
D.V. Bourassa ◽  
K.M. Wilson ◽  
L.N. Bartenfeld ◽  
C.E. Harris ◽  
A.K. Howard ◽  
...  
Keyword(s):  
Surface Water ◽  
Potential Surface

scholarly journals Unveiling the Interaction Potential Surface between Drug-Entrapped Polymeric Micelles Clarifying the High Drug Nanocarrier Efficiency

Nano Letters ◽  
2021 ◽  
Vol 21 (3) ◽  
pp. 1303-1310
Author(s):  
Takeshi Morita ◽  
Sayaka Mukaide ◽  
Ziqiao Chen ◽  
Kenjirou Higashi ◽  
Hiroshi Imamura ◽  
...  
Keyword(s):  
Interaction Potential ◽  
Potential Surface ◽  
Polymeric Micelles ◽  
High Drug

scholarly journals Geophysical surveys integrated with rainfall data analysis for the study of soil piping phenomena occurred in a densely urbanized area in eastern Sicily

2021 ◽  
Author(s):  
Graziano Patti ◽  
Sabrina Grassi ◽  
Gabriele Morreale ◽  
Mauro Corrao ◽  
Sebastiano Imposa
Keyword(s):  
Data Analysis ◽  
Land Use Planning ◽  
Urban Areas ◽  
Rainfall Data ◽  
Soil Subsidence ◽  
Hydrogeological Characteristics ◽  
Geophysical Surveys ◽  
Soil Piping ◽  
Definition Of ◽  
Surface Collapse

AbstractThe occurrence of strong and abrupt rainfall, together with a wrong land use planning and an uncontrolled urban development, can constitute a risk for infrastructure and population. The water flow in the subsoil, under certain conditions, may cause underground cavities formation. This phenomena known as soil piping can evolve and generate the surface collapse. It is clear that such phenomena in densely urbanized areas represent an unpredictable and consistent risk factor, which can interfere with social activities. In this study a multidisciplinary approach aimed to obtain useful information for the mitigation of the risks associated with the occurrence of soil piping phenomena in urban areas has been developed. This approach is aimed at defining the causes of sudden soil subsidence events, as well as the definition of the extension and possible evolution of these instability areas. The information obtained from rainfall data analysis, together with a study of the morphological, geological and hydrogeological characteristics, have allowed us to evaluate the causes that have led to the formation of soil pipes. Furthermore, performance of 3D electrical resistivity surveys in the area affected by the instability have allowed us to estimate their extension in the subsoil and identifying the presence of further areas susceptible to instability.

Surface charging parameters of charged particles in symmetrical electrolyte solutions

2020 ◽  
Vol 22 (35) ◽  
pp. 20123-20142
Author(s):  
Hadi Saboorian-Jooybari ◽  
Zhangxin Chen
Keyword(s):  
Charge Density ◽  
Surface Charge ◽  
Electrolyte Solution ◽  
Surface Charge Density ◽  
Potential Surface ◽  
Research Work ◽  
Charged Particles ◽  
Electrolyte Solutions ◽  
Surface Charging ◽  
Curvature Dependence

This research work is directed at development of accurate physics-based formulas for quantification of curvature-dependence of surface potential, surface charge density, and total surface charge for cylindrical and spherical charged particles immersed in a symmetrical electrolyte solution.

Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels

1983 ◽  
Vol 82 (3) ◽  
pp. 317-336 ◽  
Author(s):  
Miljenko Perić ◽  
Mirjana Mladenović ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Surface ◽  
Energy Levels ◽  
Ab Initio Study
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