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

In summary, the conversation discusses the need for mathematical calculations to determine the bond energy of bonds from the first two rows of the periodic table. It is mentioned that this requires the solution of the Schroedinger equation and there are specialized quantum chemistry programs available for this purpose. The use of density functional theory programs is also mentioned as a potential method for obtaining accurate bond energies. The speaker also discusses the possibility of simplifying the equation to calculate the average strength of any given bond. However, the accuracy of this approach is questioned.
  • #1
pixelpuffin
45
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
 
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  • #2
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
 
  • #3
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)
 

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

1. What is the purpose of exact bond energy calculations?

Exact bond energy calculations are used to determine the precise amount of energy required to break a specific chemical bond. This information is important for understanding the stability and reactivity of molecules, and can also be used to predict the behavior of chemical reactions.

2. How are exact bond energy calculations performed?

Bond energy calculations involve using quantum mechanical calculations to determine the potential energy surface of a molecule. This is done by solving the Schrödinger equation for the electronic structure of the molecule and using this information to calculate the energy required to break specific bonds.

3. What factors influence the accuracy of exact bond energy calculations?

Several factors can influence the accuracy of bond energy calculations, including the level of theory used, the type of basis set, and the treatment of electron correlation. Additionally, the geometry of the molecule and the presence of neighboring atoms can also impact the accuracy of the calculations.

4. How can exact bond energy calculations be used in practical applications?

Exact bond energy calculations have various practical applications, such as in drug design and material science. By accurately predicting the strength of chemical bonds, these calculations can help researchers design more effective drugs and materials with desired properties.

5. Are there any limitations to using exact bond energy calculations?

Exact bond energy calculations are highly accurate, but they can be computationally demanding, especially for larger molecules. Additionally, these calculations rely on certain assumptions and simplifications, which may not accurately reflect the true behavior of molecules in a real-world setting.

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