Direct Observation of Hydrogen Atom Adducts to Nitromethane and Methyl Nitrite. A Variable-Time Neutralization−Reionization Mass Spectrometric and ab Initio/RRKM Study

1999 ◽  
Vol 103 (46) ◽  
pp. 9241-9251 ◽  
Author(s):  
Miroslav Polášek ◽  
František Tureček
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Direct Observation ◽  
Mass Spectrometric ◽  
Methyl Nitrite ◽  
Variable Time

Direct Observation of a Hydrogen Atom Adduct to C-5 in Uracil. A Neutralization-Reionization Mass Spectrometric and ab Initio Study

2001 ◽  
Vol 105 (36) ◽  
pp. 8339-8351 ◽  
Author(s):  
Erik A. Syrstad ◽  
Shetty Vivekananda ◽  
František Tureček
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Direct Observation ◽  
Mass Spectrometric ◽  
Ab Initio Study

Direct Observation of the Forbidden Hydrogen Atom Adduct to Acetonitrile:  A Neutralization−Reionization Mass Spectrometric and CCSD(T) ab Initio/RRKM Study

2004 ◽  
Vol 108 (18) ◽  
pp. 4163-4173 ◽  
Author(s):  
Xiaohong Chen ◽  
Erik A. Syrstad ◽  
František Tureček
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Direct Observation ◽  
Mass Spectrometric

Sulfur Oxyacids and Radicals in the Gas Phase. A Variable-Time Neutralization−Photoexcitation−Reionization Mass Spectrometric and Ab Initio/RRKM Study

1997 ◽  
Vol 119 (50) ◽  
pp. 12343-12353 ◽  
Author(s):  
Aaron J. Frank ◽  
Martin Sadílek ◽  
Jordan G. Ferrier ◽  
František Tureček
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Mass Spectrometric ◽  
Variable Time

Formation of surface layer of hydrogen in pure aluminum

2019 ◽  
Vol 484 (1) ◽  
pp. 56-60
Author(s):  
D. A. Indejtsev ◽  
E. V. Osipova
Keyword(s):  
Surface Layer ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Pure Aluminum ◽  
Hydrogen Atoms ◽  
Energy Characteristics ◽  
Aluminum Crystal

Hydrogen atom behavior in pure aluminum is described by ab initio modelling. All main energy characteristics of the system consisting of hydrogen atoms in a periodic aluminum crystal are found.

Nitro–Nitrite Isomerization and Transition State Switching in the Dissociation of Ionized Nitromethane: A Threshold Photoelectron–Photoion Coincidence Spectroscopy Study

2009 ◽  
Vol 15 (2) ◽  
pp. 157-166 ◽  
Author(s):  
Brandon Ferrier ◽  
Anne-Marie Boulanger ◽  
David M.P. Holland ◽  
David A. Shaw ◽  
Paul M. Mayer
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Bond Cleavage ◽  
Cleavage Reaction ◽  
Nitrite Ion ◽  
Methyl Nitrite ◽  
Bond Cleavage Reaction ◽  
Entropy Of Activation ◽  
Lower Entropy

Threshold photoelectron–photoion coincidence (TPEPICO) spectroscopy has been employed to investigate the competition between bond cleavage and rearrangement reactions in the dissociation of ionized nitromethane, 1. Modeling TPEPICO breakdown diagrams with a combination of RRKM theory and ab initio calculations at the G3 level of theory allowed the derivation of the activation energy for the isomerisation of 1 to ionized methyl nitrite, 2, 82 kJ mol−1. In addition, evidence was found for a transition state switch in the bond cleavage reaction in 1 leading to CH3• + NO2+. As internal energy increases, the effective transition state for this reaction becomes tighter (i.e. is characterized by a lower entropy of activation, Δ‡S). Fitted thresholds for NO+ and CH2OHO+ ions, originating from the isomeric methyl nitrite ion, are consistent with G3 level ab initio calculations.

scholarly journals Monohydrated Sulfuric and Phosphoric Acids with Different Hydrogen Atom Orientations: DFT and Ab initio Study

2012 ◽  
Vol 33 (6) ◽  
pp. 1998-2004 ◽  
Author(s):  
Maciej Kolaski ◽  
Seung-Joo Cho
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Phosphoric Acids

Ion-molecule reactions in acetone-water mixtures

1966 ◽  
Vol 19 (1) ◽  
pp. 59 ◽  
Author(s):  
Souza BC de ◽  
JH Green
Keyword(s):  
Hydrogen Atom ◽  
Proton Transfer ◽  
Transfer Process ◽  
Hydrogen Atom Transfer ◽  
Mass Spectrometric ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Ion Molecule Reactions ◽  
Acetone Water

Mass-spectrometric studies of ion-molecule reactions in acetone-water mixtures at 70 eV and 20 eV electron energies are described. The results provide evidence in favour of the proton transfer mechanism rather than for a hydrogen atom transfer process for the production of M + 1 ions.

scholarly journals Ab-initio Simulation of Hydrogen Atom Interaction with Tungsten

2015 ◽  
Vol 71 ◽  
pp. 30-34 ◽  
Author(s):  
N. Degtyarenko ◽  
A. Pisarev
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Ab Initio Simulation ◽  
Atom Interaction

Combined Mass Spectrometric and ab Initio Study of the Point Contacts between 9-Methyladenine and the Amide Group

2000 ◽  
Vol 104 (39) ◽  
pp. 8965-8971 ◽  
Author(s):  
I. Galetich ◽  
S. G. Stepanian ◽  
V. Shelkovsky ◽  
M. Kosevich ◽  
Yu. P. Blagoi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Mass Spectrometric ◽  
Amide Group ◽  
Ab Initio Study ◽  
Point Contacts
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