Threshold Collision-Induced Dissociation and Theoretical Studies of Hydrated Fe(II): Binding Energies and Coulombic Barrier Heights

2012 ◽  
Vol 117 (6) ◽  
pp. 1110-1123 ◽  
Author(s):  
Theresa E. Hofstetter ◽  
P. B. Armentrout
Keyword(s):  
Binding Energies ◽  
Collision Induced Dissociation ◽  
Theoretical Studies ◽  
Barrier Heights

Binding energies of hydrated cobalt(ii) by collision-induced dissociation and theoretical studies: evidence for a new critical size

2018 ◽  
Vol 20 (2) ◽  
pp. 802-818 ◽  
Author(s):  
Rebecca A. Coates ◽  
P. B. Armentrout
Keyword(s):  
Quantum Chemical ◽  
Critical Size ◽  
Ion Beam ◽  
Binding Energies ◽  
Collision Induced Dissociation ◽  
Theoretical Studies ◽  
Tandem Mass ◽  
Guided Ion Beam ◽  
Hydration Energies

Thermochemical determination of Co2+(H2O)x, where x = 4–11, hydration energies by guided ion beam tandem mass spectrometry and using quantum chemical calculations.

Collision-Induced Dissociation and Theoretical Studies of Ag+(methanol)n,n= 1− 4

2003 ◽  
Vol 107 (16) ◽  
pp. 2829-2838 ◽  
Author(s):  
Hideya Koizumi ◽  
Melissa Larsen ◽  
P. B. Armentrout ◽  
David Feller
Keyword(s):  
Collision Induced Dissociation ◽  
Theoretical Studies

Ab-Initio Calculation of the β-SiC/Ni Interface

2001 ◽  
Vol 680 ◽  
Author(s):  
A. Blasetti ◽  
G. Profeta ◽  
S. Picozzi ◽  
A. Continenza ◽  
A. J. Freeman
Keyword(s):  
First Principles ◽  
Ab Initio Calculation ◽  
Surface States ◽  
Binding Energies ◽  
Bonding Mechanism ◽  
Covalent Character ◽  
Adsorption Sites ◽  
Barrier Heights ◽  
Adsorption Energies ◽  
The Stability

ABSTRACTWe investigate the adsorption of a Ni monolayer on the β-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni adsorption energies, with respect to other metals, confirming the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3-7.4 eV, are shown to be related to strong p-d hybridization, common to both surface terminations and different adsorption sites, which, despite the large mismatch, may stabilize overlayer growth. A detailed analysis of the bonding mechanism, in terms of density of states and hybridization of the surface states, reveals the strong covalent character of the bonding. We also calculate and discuss the Schottky barrier heights at the Ni/SiC junction for both terminations.

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

2018 ◽  
Vol 20 (13) ◽  
pp. 8753-8764 ◽  
Author(s):  
Eric Michoulier ◽  
Jennifer A. Noble ◽  
Aude Simon ◽  
Joëlle Mascetti ◽  
Céline Toubin
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Electronic State ◽  
Binding Energies ◽  
Ground Electronic State ◽  
Barrier Heights ◽  
Classical Molecular Dynamics ◽  
Interstellar Ice

The present work represents a complete description of PAH–ice interaction in the ground electronic state and at low temperature, providing the binding energies and barrier heights necessary to the ongoing improvement of astrochemical models.

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