Introduction
In chemistry,
there are many methods to determine attributes about molecules.
The most complicated, yet most accurate of these methods are
quantum calculations. Some quantum calculations can be done by
hand, but because a lot of these calculations boil down to three
or more body problems which have no numerical solution. That is
where computers come in, computers can be programmed to go
through multiple possibilites and find the most efficient one.
After doing this multiple times, the computer should come up
with a good solution to the problem. This lab set out to do
these type of calculations, below will show the results.
Experimental This lab was
assigned 3 molecules each of a certain type. The first molecule
is a diatomic, for this lab it was hydrogen bromide. The second
molecule is a smaller polar molecule, for this lab it was PF3.
The third molecule was an aromatic compound, for this lab it was
xylene. Each of these molecules have unique characteristics that
should be shown through the results of the calculation.
In order to run these calculations a multitude of programs were used. First to build these molecules, wxMacMolPlt was used. Then Jmol was used to find a molecular mechanics optimization for all of the molecules. Then these were put back into wxMacMolPlt in order to make input files which are compatible with the GAMESSQ package. GAMESSQ utilizes GAMESS and allows the user to queue up input files so the user does not need to be there while it is running. Using GAMESSQ, log files were created, these files were taken and input files were made of them. This allowed for even higher ab initio theory to be ran on the molecules. Eventually every molecule got Double Zeta Valence basis sets ran on them. With these basis sets ran, a multitude of information was extracted from these files. This information is available by clicking the images below. For more information see the lab manuals.1
The formatting of this page was inspired by the example page.2
In order to run these calculations a multitude of programs were used. First to build these molecules, wxMacMolPlt was used. Then Jmol was used to find a molecular mechanics optimization for all of the molecules. Then these were put back into wxMacMolPlt in order to make input files which are compatible with the GAMESSQ package. GAMESSQ utilizes GAMESS and allows the user to queue up input files so the user does not need to be there while it is running. Using GAMESSQ, log files were created, these files were taken and input files were made of them. This allowed for even higher ab initio theory to be ran on the molecules. Eventually every molecule got Double Zeta Valence basis sets ran on them. With these basis sets ran, a multitude of information was extracted from these files. This information is available by clicking the images below. For more information see the lab manuals.1
The formatting of this page was inspired by the example page.2
| Hydrogen Bromide |
PF3 | Xylene |
 |
 |
 |
References:
(1) Mihalick, J.; Gutow, J. Molecular Orbital Calculations. Oshkosh, WI, 2011.
(2) Example Web Page. http://www.uwosh.edu/faculty_staff/gutow/Chem_371_S09/NGMR%20webpage/webpageintroN&M.html
(1) Mihalick, J.; Gutow, J. Molecular Orbital Calculations. Oshkosh, WI, 2011.
(2) Example Web Page. http://www.uwosh.edu/faculty_staff/gutow/Chem_371_S09/NGMR%20webpage/webpageintroN&M.html