Floating spherical Gaussian orbital model of molecular structure. X. C3 and C4 saturated hydrocarbons and cyclobutane

1972 ◽  
Vol 94 (11) ◽  
pp. 3727-3731 ◽  
Author(s):  
John L. Nelson ◽  
Arthur A. Frost
Keyword(s):  
Molecular Structure ◽  
Saturated Hydrocarbons ◽  
Gaussian Orbital

scholarly journals The high-energy band in the photoelectron spectrum of alkanes and its dependence on molecular structure

1999 ◽  
Vol 64 (11) ◽  
pp. 673-680 ◽  
Author(s):  
Ivan Gutman ◽  
Viktorija Gineityte ◽  
Mirko Lepovic ◽  
Miroslav Petrovic
Keyword(s):  
Molecular Structure ◽  
Energy Band ◽  
Photoelectron Spectrum ◽  
Line Graph ◽  
Energy Levels ◽  
Molecular Graph ◽  
High Energy ◽  
Saturated Hydrocarbons ◽  
Ionization Energies ◽  
Laplacian Eigenvalues

In the model for the ionization energies of the C2s-electrons in saturated hydrocarbons, put forward by Heilbronner et al., the energy levels are calculated as eigenvalues of the line graph of the hydrogen-filled molecular graph. It is now shown that in the case of alkanes, these energy levels are related to the Laplacian eigenvalues of the molecular graph. A few rules are formulated, relating these ionization energies with molecular structure.

A floating spherical Gaussian orbital model of molecular structure

1970 ◽  
Vol 18 (2) ◽  
pp. 156-161 ◽  
Author(s):  
Arthur A. Frost
Keyword(s):  
Molecular Structure ◽  
Gaussian Orbital

Towards the Positronium and Radiolytic Hydrogen Formation Mechanisms in Liquid Hydrocarbons

2012 ◽  
Vol 733 ◽  
pp. 19-23
Author(s):  
Vsevolod Byakov ◽  
Sergey V. Stepanov
Keyword(s):  
Molecular Structure ◽  
Radical Cations ◽  
Formation Mechanisms ◽  
Cyclic Form ◽  
Liquid Hydrocarbons ◽  
Hydrogen Formation ◽  
Saturated Hydrocarbons ◽  
Cyclic Hydrocarbons ◽  
Primary Radical ◽  
Structure Changes

Ps and radiolytic hydrogen yields anticorrelate in saturated hydrocarbons when molecular structure changes from a normal to a cyclic form. This fact is explained by much higher mobility of primary radical-cations in cyclic hydrocarbons than in normal ones.

Fluorescence of saturated hydrocarbons. III. Effect of molecular structure

1973 ◽  
Vol 58 (4) ◽  
pp. 1300-1317 ◽  
Author(s):  
William Rothman ◽  
Fumio Hirayama ◽  
Sanford Lipsky
Keyword(s):  
Molecular Structure ◽  
Saturated Hydrocarbons

Floating Spherical Gaussian Orbital Model of Molecular Structure. VI. Double‐Gaussian Modification

1969 ◽  
Vol 50 (4) ◽  
pp. 1705-1710 ◽  
Author(s):  
Robert A. Rouse ◽  
Arthur A. Frost
Keyword(s):  
Molecular Structure ◽  
Gaussian Orbital
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