The spin population difference of hydrogen atoms dissociated from mercury hydride molecules

2002 ◽  
Vol 58 (7) ◽  
pp. 1389-1393
Author(s):  
Whikun Yi ◽  
SeGi Yu ◽  
Richard Bersohn
Keyword(s):  
Population Difference ◽  
Hydrogen Atoms ◽  
Spin Population

scholarly journals Two-dimensional exchange spectroscopy revisited: Accounting for the number of participating spins

2000 ◽  
Vol 65 (5-6) ◽  
pp. 285-301 ◽  
Author(s):  
Nenad Juranic ◽  
Zsolt Zolnai ◽  
Slobodan Macura
Keyword(s):  
Relaxation Rate ◽  
Model System ◽  
Amide Proton ◽  
Population Difference ◽  
Population Differences ◽  
Relaxation Rates ◽  
Spin Population ◽  
Exchange Spectroscopy ◽  
Theoretical Predictions ◽  
Different Populations

The magnetization exchange between two groups of equivalent spins each having different populations and overall relaxation rates has been analyzed. The results suggest that either the spin population difference or the overall relaxation rate difference in an exchange spectrum can produce cross-peaks with volumes larger than that of the corresponding diagonal line. This is important for interpretation of the magnetization exchange between water and macromolecular protons where both the population differences and auto-relaxation rate differences can be very large. Theoretical predictions of peak volume evolution were experimentally verified in the intermolecular magnetization exchange between the water and labile amide proton in a model system N-acetylglycine/water.

Remarks on the diffuse interstellar lines

1967 ◽  
Vol 31 ◽  
pp. 91-93 ◽  
Author(s):  
G. Herzberg
Keyword(s):  
Hydrogen Atoms ◽  
Interstellar Gas

It is suggested that the diffuse interstellar lines are produced in the interstellar gas by molecules consisting of a few hydrogen atoms and one other atom, such as CH4+ or NH4. Diffuseness of the lines is assumed to result from predissociation of these molecules.

SURFACE PLASMA SOURCE OF HYDROGEN ATOMS WITH AN ENERGY OF HUNDREDS eV

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-479-C7-480 ◽  
Author(s):  
V. G. Dudnikov ◽  
G. I. Fiksel'
Keyword(s):  
Plasma Source ◽  
Surface Plasma ◽  
Hydrogen Atoms

H NMR Evidence for a Change in The Local Hydrogen Environment of Sites Associated with the Staebler-Wronski Effect in a-Si:H

2002 ◽  
Vol 715 ◽  
Author(s):  
T. Su ◽  
Robin Plachy ◽  
P. C. Taylor ◽  
S. Stone ◽  
G. Ganguly ◽  
...  
Keyword(s):  
Line Shape ◽  
Defect Density ◽  
Hydrogen Atoms ◽  
Hydrogen Environment ◽  
H Nmr ◽  
Line Shapes ◽  
Different Temperatures ◽  
Staebler Wronski Effect

AbstractWe study the H NMR line shapes of a sample of a-Si:H under several conditions: 1) as grown, 2) light-soaked for 600 hours, and 3) light-soaked followed by annealing at different temperatures. At T = 7 K, the NMR line shape of the sample after light soaking exhibits an additional doublet compared to that of the sample as-grown. This doublet is an indication of a closely separated hydrogen pair. The distance between the two hydrogen atoms is estimated to be about (2.3 ± 0.2) Å. The concentration of these hydrogen sites is estimated to be between 1017 and 1018 cm-3 consistent with ESR measurements of the defect density after light soaking. This doublet disappears after the sample is annealed at 200°C for 4 hours.

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.

The Influence of Hydrogen atoms on the Performance of Radial Distribution Function Based Descriptors in the Chemoinformatic Studies of HIV-1 Prote-ase Complexes with Inhibitors.

2020 ◽  
Vol 17 ◽  
Author(s):  
Jurica Novak ◽  
Maria A. Grishina ◽  
Vladimir A. Potemkin
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Current Model ◽  
Direct Interaction ◽  
Hydroxyl Group ◽  
Linear Regression Method ◽  
Hydrogen Atoms ◽  
Protease Enzyme ◽  
Hiv 1

: In this letter the newly introduced approach based on the radial distribution function (RDF) weighted by the number of va-lence shell electrons is applied for a series of HIV-1 protease enzyme and its complexes with inhibitors to evaluate the influ-ence of hydrogen atoms on the performance of the model. The multiple linear regression method was used for the selection of the relevant descriptors. Two groups of residues having dominant contribution to the RDF descriptor are identified as relevant for the inhibition. In the first group are residues like Arg8, Asp25, Thr26, Gly27 and Asp29, which establish direct interaction with the inhibitor, while the second group consists of the amino acids at the interface of the two homodimer sub-units or with the solvent. The crucial motif pointed out by our approach as the most important for inhibition of the enzyme’s activity and present in all inhibitors is hydroxyl group that establish hydrogen bond with Asp25 side chain. Additionally, the comparison to the model without hydrogen showed that both models are of similar quality, but the downside of the current model is the need for the determination of residues’ protonation states.

The Crystal and Molecular Structure of sym-fac-(1,4,7-Triazaheptane)-(S)-aspartatocobalt(III) Diperchlorate Dihydrate

1994 ◽  
Vol 59 (5) ◽  
pp. 1052-1058 ◽  
Author(s):  
Jan Ondráček ◽  
Jana Ondráčková ◽  
Jaroslav Maixner ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Aspartic Acid ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Membered Ring ◽  
Boat Conformation ◽  
Hydrogen Atoms ◽  
Orthorhombic System ◽  
Anisotropic Temperature ◽  
Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(dien)]ClO4 . HClO4 .2 H2O (dien = 1,4,7-triazaheptane) was solved by the heavy atom method. The position parameters of the non-hydrogen atoms and their anisotropic temperature parameters were refined based on 1 726 observed reflections with a final value of R = 0.073. The substance crystallizes in the orthorhombic system in the space group P212121, Z = 4, a = 8.506(1), b = 17.171(2), c = 13.277(1) Å. The structure involves hydrogen bonds between the O2, O4 and HN2 atoms of aspartic acid and the two molecules of water. The five-membered dien chelate rings take the asymmetric envelope conformations. The five-membered ring of (S)-aspartic acid possesses the symmetric envelope conformation whereas the six-membered ring exhibits the skew boat conformation.

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