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

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

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.

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

The structure and energetics of low-lying states of RCO and RNN free radicals

1977 ◽  
Vol 55 (5) ◽  
pp. 863-868 ◽  
Author(s):  
N. Colin Baird ◽  
Harish B. Kathpal
Keyword(s):  
Experimental Data ◽  
Free Radicals ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Open Shell ◽  
Basis Set ◽  
Basis Sets ◽  
Mo Calculations ◽  
Decomposition Products ◽  
Ab Initio Mo Calculations

The important geometrical variables in the structures of the lowest 2A′ and 2A′′ states of the free radicals HCO, CH3CO, NH2CO, HNN, and CH3NN have been determined by ab initio MO calculations using the STO-3G basis set. The energy differences between the states, and the energies of the radicals relative to their decomposition products and relative to their hydrogen atom addition products, are reported using both STO-3G and 4-31G basis sets in the restricted open-shell calculations. The trends in these results and their relation to available experimental data are discussed.

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