scholarly journals Anisotropy Parameters and Adiabatic Approximations for Two-electron Atoms and lons

1990 ◽  
Vol 43 (5) ◽  
pp. 641 ◽  
Author(s):  
Joseph Macek

In dynamial processes atomic systems evolve from a condensation region at small distances where all particles are close together to an asymptotic region where some of the constituent particles are free and accessible to measurement. This dynamical evolution is characterised by the Jost matrix. Evaluation of the Jost matrix generally involves complex calculations, but considerable simplification is achieved when the evolution can be described in terms of adiabatic or diabatic potential curves. For low energy ion-atom and atom-atom collisions standard molecular potential curves have long been used. For low energy electron-atom scattering and photo-ionisation similar molecular-like potential curves have been proposed. There is no a priori justification for the adiabatic approach in these latter systems, thus confrontation with experiment is crucial for further development of this theory. Anisotropy parameters represent a particularly appropriate probe of the various adiabatic representations. This is illustrated by studies of photo-ionisation of helium at the n = 2 threshold. Potential curve crossings are important here and their relevance to the anisotropy parameters is illustrated

1989 ◽  
Vol 224 (1-3) ◽  
pp. A620
Author(s):  
G.Y. Liu ◽  
P. Rowntree ◽  
G. Scoles ◽  
J. Xu

2019 ◽  
Author(s):  
Yasemin Basdogan ◽  
Mitchell C. Groenenboom ◽  
Ethan Henderson ◽  
Sandip De ◽  
Susan Rempe ◽  
...  

<div><div><div><p>Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics based cluster-continuum approach for calculating single ion solvation free energies. This approach uses a global optimization procedure to identify low energy molecular clusters with different numbers of explicit solvent molecules and then employs the Smooth Overlap for Atomic Positions (SOAP) kernel to quantify the similarity between different low energy solute environments. From these data, we use sketch-map, a non-linear dimensionality reduction algorithm, to obtain a two-dimensional visual representation of the similarity between solute environments in differently sized microsolvated clusters. Without needing either dynamics simulations or an a priori knowledge of local solvation structure of the ions, this approach can be used to calculate solvation free energies with errors within five percent of experimental measurements for most cases.</p></div></div></div>


2019 ◽  
Vol 21 (36) ◽  
pp. 19921-19934 ◽  
Author(s):  
Balasubramanian Chandramouli ◽  
Sara Del Galdo ◽  
Marco Fusè ◽  
Vincenzo Barone ◽  
Giordano Mancini

The search for stationary points in the molecular potential energy surfaces (PES) is a problem of increasing relevance in molecular sciences especially for large, flexible systems featuring several large-amplitude internal motions.


2003 ◽  
Vol 68 (5) ◽  
Author(s):  
H. R. Sharma ◽  
K. J. Franke ◽  
W. Theis ◽  
P. Gille ◽  
Ph. Ebert ◽  
...  

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