IONIZATION POTENTIALS OF ALKYL FREE RADICALS AND n-ALKANES THROUGH C17H36 BY ENERGY-CALIBRATED MOLECULAR ORBITAL METHODS

1966 ◽  
Vol 44 (12) ◽  
pp. 1455-1462 ◽  
Author(s):  
Charles E. Melton ◽  
Hubert W. Joy
Keyword(s):  
Experimental Data ◽  
Free Radicals ◽  
Molecular Orbital ◽  
Ionization Potentials ◽  
Recent Experimental Data ◽  
Normal Alkanes ◽  
Atomic Orbitals ◽  
Large Molecules ◽  
Good Agreement ◽  
Expansion Scheme

Ionization potentials are calculated by simple energy-calibrated molecular orbital techniques for the normal alkanes through C17H36 and for some normal and branched alkyl free radicals. A model is formulated which allows the computations to be extended to extremely large molecules by using "radical" orbitals as well as atomic orbitals in the expansion scheme. Auto-ionization levels as well as ionization potentials are calculated for the radicals. Computed and observed values are in good agreement where recent experimental data are available.

The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials

1951 ◽  
Vol 205 (1083) ◽  
pp. 541-552 ◽  
Keyword(s):  
Molecular Orbital ◽  
Empirical Method ◽  
Ionization Potentials ◽  
Orbital Method ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Atomic Orbitals ◽  
Usual Form ◽  
Semi Empirical ◽  
Good Agreement

An analysis of the ‘linear combination of atomic orbitals’ approximation using the accurate molecular orbital equations shows that it does not lead to equations of the form usually assumed in the semi-empirical molecular orbital method. A new semi-empirical method is proposed, therefore, in terms of equivalent orbitals. The equations obtained, which do have the usual form, are applicable to a large class of molecules and do not involve the approximations that were thought necessary. In this method the ionization potentials are calculated by treating certain integrals as semi-empirical parameters. The value of these parameters is discussed in terms of the localization of equivalent orbitals and some approximate rules are suggested. As an illustration the ionization potentials of the paraffin series are considered and good agreement between the observed and calculated values is found.

Analytical Modeling of Calcium Carbonate Deposition for Laminar Falling Films and Turbulent Flow in Annuli: Part II—Multispecies Model

1991 ◽  
Vol 113 (3) ◽  
pp. 741-746 ◽  
Author(s):  
S. H. Chan ◽  
K. F. Ghassemi
Keyword(s):  
Experimental Data ◽  
Calcium Carbonate ◽  
Transport Model ◽  
Recent Experimental Data ◽  
Deposition Flux ◽  
Heated Plate ◽  
Carbonate Deposition ◽  
Multispecies Model ◽  
Calcium Carbonate Deposition ◽  
Good Agreement

The present study proposes a multispecies transport model to predict calcium carbonate deposition. The model has been applied to predict the deposition flux, the mean fouling layer thickness, and the profile of local fouling thickness along a heated plate of a laminar falling film. Good agreement is found when comparing with experimental data. Similarly, the model is applied to predict the fouling layer in a turbulent annulus flow system and a good agreement of the predicted results is also found with recent experimental data. Finally, solutions in dimensionless forms are presented to show the effects of various dimensionless parameters on calcium carbonate deposition.

DISPROPORTIONATION AND RECOMBINATION OF CYANISOPROPYL RADICALS: REARRANGEMENT OF DIMETHYLKETENECYANISOPROPYLIMINE TO TETRAMETHYLSUCCINODINITRILE

1959 ◽  
Vol 37 (7) ◽  
pp. 1165-1169 ◽  
Author(s):  
M. Talât-Erben ◽  
A. N. Isfendiyaroğlu
Keyword(s):  
Experimental Data ◽  
Thermal Decomposition ◽  
Free Radicals ◽  
Molecular Mechanism ◽  
Reaction Scheme ◽  
Side Reactions ◽  
Minor Importance ◽  
Azo Compound ◽  
Kinetics Of ◽  
Good Agreement

Evidence is presented that the ketenimine intermediate formed in the thermal decomposition of azo-bis-isobutyronitrile (AIBN) rearranges quantitatively to tetramethylsuccinodinitrile (TMSDN), mainly by a molecular mechanism. Interpretation of experimental data on the basis of a reaction scheme consistent with the nature of the main products and the features of the kinetics of the decomposition permits estimation, by means of a simple diagram, of the extent of disproportionation, as well as that of the normal and abnormal recombination of cyanisopropyl radicals. The result obtained for the latter is in good agreement with that determined previously by an alternative method. The analysis does not exclude absolutely the possibility of side reactions in which the azo-compound partly decomposes by a molecular process, and the intermediate decomposes into free radicals. However, it is concluded that these side reactions, if any, must be of minor importance.

Nitrosyl cyanide and related aspects of the ONCN potential surface

1978 ◽  
Vol 31 (11) ◽  
pp. 2349 ◽  
Author(s):  
BG Gowenlock ◽  
L Radom
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Related Species ◽  
Potential Surface ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Hartree Fock ◽  
Split Valence ◽  
Good Agreement

Ab initio molecular orbital calculations using the restricted Hartree-Fock approach have been carried out for nitrosyl cyanide and related species on the ONCN potential surface. Full geometry optimizations have been performed with the minimal STO-3G and split-valence 4-31G basis sets. Calculated (4-31G) geometries are in good agreement with available experimental data as are the energy changes in the reactions ONCN → NO + CN and NO + CN → N2 + CO. Possible mechanisms are discussed.

scholarly journals Ab initio, nonperturbative calculations of laser-induced continuum structure in helium

2000 ◽  
Vol 18 (3) ◽  
pp. 461-466 ◽  
Author(s):  
E. PASPALAKIS ◽  
N.J. KYLSTRA ◽  
P.L. KNIGHT
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Recent Experimental Data ◽  
R Matrix ◽  
Continuum Structures ◽  
Continuum Structure ◽  
Good Agreement

We present the results of ab initio, nonperturbative, R-Matrix Floquet calculations of laser-induced continuum structures in helium. We compare our results with recent experimental data and good agreement is found.

scholarly journals Measurements of the gamma-quanta angular distributions emitted from neutron inelastic scattering on 28Si

2018 ◽  
Vol 177 ◽  
pp. 02002
Author(s):  
N.A. Fedorov ◽  
D.N. Grozdanov ◽  
V.M. Bystritskiy ◽  
Yu.N. Kopach ◽  
I.N. Ruskov ◽  
...  
Keyword(s):  
Experimental Data ◽  
Gamma Radiation ◽  
Inelastic Scattering ◽  
Gamma Ray ◽  
Angular Distributions ◽  
Recent Experimental Data ◽  
Silicon Sample ◽  
Neutron Inelastic Scattering ◽  
Neutron Method ◽  
Good Agreement

The characteristic gamma radiation from the interaction of 14.1 MeV neutrons with a natural silicon sample is investigated with Tagged Neutron Method (TNM). The anisotropy of gamma-ray emission of 1.779 MeV was measured at 11 azimuth angles with a step of ∠15°. The present results are in good agreement with some recent experimental data.

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