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2018
This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions.
Niels Engholm Henriksen +1 more
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This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions.
Niels Engholm Henriksen +1 more
openaire +1 more source
Corrected body surface potential mapping
Biomedizinische Technik/Biomedical Engineering, 2007In the method for body surface potential mapping described here, the influence of thorax shape on measured ECG values is corrected. The distances of the ECG electrodes from the electrical heart midpoint are determined using a special device for ECG recording. These distances are used to correct the ECG values as if they had been measured on the surface
Gerhard, Krenzke +2 more
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Journal of Chemical Education, 1988
Three exam questions, graded in difficulty, that explore the topic of potential energy surfaces to a greater depth than usual.
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Three exam questions, graded in difficulty, that explore the topic of potential energy surfaces to a greater depth than usual.
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Permutationally Invariant Potential Energy Surfaces
Annual Review of Physical Chemistry, 2018Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11 atoms and for clusters have been calculated using the permutationally invariant polynomial method. This is a general, mainly linear least-squares method for precise mathematical fitting of tens of thousands of electronic energies for reactive and nonreactive ...
Chen, Qu, Qi, Yu, Joel M, Bowman
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2008
Abstract This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions.
Niels E. Henriksen, Flemming Y. Hansen
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Abstract This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions.
Niels E. Henriksen, Flemming Y. Hansen
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Depletion potential near curved surfaces
Physical Review E, 2002We examine the depletion potential and force of a hard-sphere fluid on a single big hard sphere, located inside or outside of a hard spherical cavity, by Monte Carlo simulations to the hard-sphere fluid. The depletion potential is determined by the acceptance ratio method, while the force on the big sphere is obtained by two methods: numerical ...
Weihua, Li, H R, Ma
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The N2Ar potential energy surface
Chemical Physics Letters, 1983Abstract The potential energy surface for the N 2 Ar system has been obtained assuming a spherical average interaction previously reported from this laboratory. The angular dependence has been assessed by a combined analysis of the integral and differential scattering cross sections and sonic spectroscope data.
CANDORI, Roberto +2 more
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Highly integrated surface potential sensors
Sensors and Actuators B: Chemical, 2000Abstract For chemical imaging, surface potential sensors with multiple active sites are desirable. In the first part of this study, it will be described how simply by changing the geometry of established surface potential sensors, like (i) microelectrode arrays, (ii) electrolyte insulator–semiconductor (EIS) diode arrays and (iii) field-effect ...
Michael George +2 more
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Surface Interaction Potentials in Elasticity
Archive for Rational Mechanics and Analysis, 1990The first third of this paper is a review of differential geometry of surfaces in three-dimensions and some tensor analysis. The second part describes static or equilibrium states of elastic bodies bounded by surfaces. The interplay between the elastic constitutive equation of the material in the three-dimensional body within the two-dimensional ...
Podio-Guidugli, Paolo +1 more
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Image Plane for Surface Potential
Europhysics Letters (EPL), 1986A method of describing the nonlocality of exchange and correlation energy and potential, which gives the correct long-range imagelike behaviour, is adopted in a self-consistent calculation of a solid surface in the framework of the jellium model. The exchange-correlation potential Vxc(z), within the approximation proposed by Gunnarson and Jones, is ...
OSSICINI, Stefano +2 more
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