PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
Studying of Frequencies, Normal Modes of Vibration and Electronic Charge Densities of 5Radialene molecule
5Radialene
Frequency
Electronic Charge Density.
Publication Date
Mon Nov 01 2010
Journal Name
Al-nahrain Journal Of Science
Chemical Elements Diffusion in the Solar Interior
The standard solar model and equation of state have been used to study relative diffusion of Hydrogen and Helium in the present time for solar interior
as a function of distance and depth from the center of the star. The effects of temperature and density on diffusion velocity for these chemical elements have been explaned.
It is found that heat flow which is arising from these reactions leads to an increase in helium diffusion velocity
while the temperature and density leading to a decrease in Hydrogen diffusion velocity. This means that Hydrogen behaves inversely with that for helium does through these reactions. Accordingly
diffusion percentages for Hydrogen
Helium and other Heavy Elements could be determined for the main sequence stars and white dwarf stars.