scholarly journals Single-electron description of the strong-field electron detachment of hydrogen negative ion

2016 ◽  
Vol 14 (1) ◽  
pp. 27-36
Author(s):  
Milan Milosevic ◽  
Nenad Simonovic
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Short Range ◽  
Strong Field ◽  
Single Electron ◽  
Negative Ion ◽  
Multiphoton Processes ◽  
Electron Detachment ◽  
Electron Model ◽  
Model Potentials

The applicability of the single-electron model in describing the electron detachment of the hydrogen negative ion in strong (static or laser) fields is examined. By comparing the values for the lowest state energies and detachment rates obtained using two different short-range model-potentials with the results of recent ab initio calculations using the full two-electron description (Milosevic and Simonovic, 2016), it is found that the single-electron description is applicable for the field intensities up to few hundred GW/cm2. This description, therefore, can be used for studying multiphoton processes or the electron detachment via tunneling at these field strengths, but fails in over-the-barrier regime.

Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations

2016 ◽  
Vol 18 (1) ◽  
pp. 557-565 ◽  
Author(s):  
Ren-Zhong Li ◽  
Gao-Lei Hou ◽  
Cheng-Wen Liu ◽  
Hong-Guang Xu ◽  
Xiang Zhao ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Sodium Iodide ◽  
Theoretical Calculations ◽  
Negative Ion

We investigated (NaI)2−(H2O)n (n = 0–6) clusters to examine the initial solvation process of (NaI)2 in water, using negative ion photoelectron spectroscopy and theoretical calculations.

Polarization Gaussian p Functions for the Beryllium Atom: Ab initio Calculations on BeH2 and BeH+

1975 ◽  
Vol 53 (22) ◽  
pp. 2512-2516 ◽  
Author(s):  
P. G. Mezey ◽  
I. G. Csizmadia ◽  
O. P. Strausz
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Optimization Procedure ◽  
Energy Functional ◽  
Basis Set ◽  
Negative Ion ◽  
Gaussian Basis Set ◽  
Orbital Exponents

A set of Gaussian p orbital exponents was obtained by optimizing a (9s5p) Gaussian basis set for an excited state of the beryllium atom and the ground state of the beryllium negative ion. In the optimization procedure the method of conjugate gradients was applied for the energy functional. The optimum (9s5p) basis set was tested on the BeH2 and BeH+ structures.

Elimination of Molecular Hydrogen and Methane from Collision-Activated Alkoxide Negative Ions in the gas Phase. An ab initio and Isotope Effect Study

1985 ◽  
Vol 38 (8) ◽  
pp. 1197 ◽  
Author(s):  
RN Hayes ◽  
JC Sheldon ◽  
JH Bowie ◽  
DE Lewis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Hydrogen ◽  
Isotope Effects ◽  
Negative Ions ◽  
Kinetic Isotope Effects ◽  
Effect Study ◽  
Negative Ion ◽  
Kinetic Isotope

Ab initio calculations indicate that the collisional induced losses of molecular hydrogen from the ethoxide negative ion and methane from the t- butoxide negative ion to be stepwise processes in which the key intermediates are [H-… MeCHO ] and [Me-…Me2CO] respectively. Deuterium kinetic isotope effects observed for these and other alkoxide negative ions are in accord with the operation of a stepwise reaction.

Atomic displacements and short-range order in the FeSi soft magnetic alloy: Experiment and ab initio calculations

2007 ◽  
Vol 49 (12) ◽  
pp. 2290-2297 ◽  
Author(s):  
A. R. Kuznetsov ◽  
Yu. N. Gornostyrev ◽  
N. V. Ershov ◽  
V. A. Lukshina ◽  
Yu. P. Chernenkov ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Magnetic Alloy ◽  
Soft Magnetic ◽  
Soft Magnetic Alloy ◽  
Atomic Displacements

Magnetic Relaxation in Single-Electron Single-Ion Cerium(III) Magnets: Insights from Ab Initio Calculations

2015 ◽  
Vol 21 (39) ◽  
pp. 13812-13819 ◽  
Author(s):  
Saurabh Kumar Singh ◽  
Tulika Gupta ◽  
Liviu Ungur ◽  
Gopalan Rajaraman
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Relaxation ◽  
Single Electron
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