How Can I Calculate Exact Bond Energy for S and P Orbitals?

AI Thread Summary
The discussion centers on the need for precise calculations of bond energy for bonds involving S and P orbitals from the first two rows of the periodic table. The user expresses frustration with the lack of detailed mathematical resources, noting that most sources provide average bond energies rather than the specific calculations required. It is highlighted that determining bond energy involves complex calculations, often requiring the approximate solution of the Schrödinger equation, which is too intricate for manual computation. The conversation suggests that using quantum chemistry programs, particularly those based on density functional theory (DFT), may yield more accurate bond energy values. The user seeks to simplify the calculations to derive average bond strengths in kJ/mol and questions whether it is valid to assume that certain bonds, like hydrogen-carbon bonds, have constant energy under specific conditions. This inquiry raises the possibility of generalizing bond energies based on the filling of orbitals, although it acknowledges that exceptions may exist.
pixelpuffin
Messages
44
Reaction score
1
I need some maths for a program to determine the exact (or as close as it can be mathed) bond energy of bonds from the first two rows of the periodic table S and P orbitals
all the websites I can find tell you what the average bond energy for a specific common bond is but that won't do for these maths
wikipedia says "bond energy: requires lengthy calculations, even for the simplest bonds"
but wikipedia doesn't have any of the lengthy math there
either how this is calculated or a link to such calculations would be much appreciated
 
Chemistry news on Phys.org
These calculations require the approximate solution of the Schroedinger equation for the electrons of the molecule in question and are far to complicated to be done by hand. There are many dedicated quantum chemistry programs available to do this kind of calculations. Maybe accurate bond energies can be most easily be obtained using density functional theory programs.
see e.g.,
http://en.wikipedia.org/wiki/Density_functional_theory
 
I would like to simplify the equation as far as I can to get the average strength of any given bong in kj/mol
would it be inaccurate to say that for example any hydrogen carbon bond in which one of the carbons other orbitals is taken by one other atom is of a constant energy
if not why so
if so this would require only that i know the bond energy of hydrogen carbon when one other orbital is filled and thusly any given bond in which a defined number of bonds are filled would have the same result every time (unless my random example happened to be a strange exception to a common rule)
 
I want to test a humidity sensor with one or more saturated salt solutions. The table salt that I have on hand contains one of two anticaking agents, calcium silicate or sodium aluminosilicate. Will the presence of either of these additives (or iodine for that matter) significantly affect the equilibrium humidity? I searched and all the how-to-do-it guides did not address this question. One research paper I found reported that at 1.5% w/w calcium silicate increased the deliquescent point by...
Back
Top