A combined experimental, theoretical, and Van't Hoff model study for identity methyl, proton, hydrogen atom, and hydride exchange reactions. Correlation with three-center four-, three-, and two-electron systems

2008 ◽  
Vol 108 (9) ◽  
pp. 1601-1614 ◽  
Author(s):  
Henk M. Buck
Keyword(s):  
Hydrogen Atom ◽  
Electron Systems ◽  
Exchange Reactions ◽  
Methyl Proton ◽  
Model Study

Electron and Hydrogen-Atom Self-Exchange Reactions of Iron and Cobalt Coordination Complexes

2003 ◽  
Vol 125 (9) ◽  
pp. 2629-2640 ◽  
Author(s):  
Jeffrey C. Yoder ◽  
Justine P. Roth ◽  
Emily M. Gussenhoven ◽  
Anna S. Larsen ◽  
James M. Mayer
Keyword(s):  
Hydrogen Atom ◽  
Coordination Complexes ◽  
Exchange Reactions ◽  
Cobalt Coordination

APPLICATIONS OF DISCRETE SINGULAR CONVOLUTION ALGORITHM IN ONE-ELECTRON SYSTEMS: HYDROGEN ATOM

2009 ◽  
Vol 08 (05) ◽  
pp. 813-826 ◽  
Author(s):  
KAIGE HU ◽  
LONG YU ◽  
RUIQIN ZHANG
Keyword(s):  
Hydrogen Atom ◽  
Boundary Conditions ◽  
Excited States ◽  
Density Functional ◽  
Numerical Solutions ◽  
Electron Systems ◽  
Hartree Fock ◽  
Convolution Algorithm ◽  
Discrete Singular Convolution ◽  
The Impact

The application of discrete singular convolution (DSC) algorithm in solving the Schrödinger equation of one-electron systems was attempted with a hydrogen atom as an example. Using the uniform discretization and Shannon kernel, the Schrödinger equations were solved in spherical coordinates. Compared with other methods such as discrete variable representation, Hartree–Fock, and density functional theory, the DSC algorithm is robust and efficient in numerical solutions for achieving accurate eigenvalues of excited states, and thus, especially suitable for problems in which lots of accurate eigenvalues of excited states are requested. The restrictions of boundary conditions on the discretization and the impact of singularities are studied. Both the boundary conditions and singularities were found to be critical in the numerical applications.

Double Hydrogen-Atom Exchange Reactions of HX (X = F, Cl, Br, I) with HO2

2018 ◽  
Vol 122 (24) ◽  
pp. 5251-5260 ◽  
Author(s):  
Jonathan R. Church ◽  
Rex T. Skodje
Keyword(s):  
Hydrogen Atom ◽  
Exchange Reactions ◽  
Double Hydrogen

scholarly journals Nitroxyl Radical Plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer

2009 ◽  
Vol 131 (33) ◽  
pp. 11985-11997 ◽  
Author(s):  
Adam Wu ◽  
Elizabeth A. Mader ◽  
Ayan Datta ◽  
David A. Hrovat ◽  
Weston Thatcher Borden ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Nitroxyl Radical ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer ◽  
Exchange Reactions
Sign in / Sign up

Export Citation Format

Share Document