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#6B Solutions

  • Page ID
    92318
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    Name: ______________________________

    Section: _____________________________

    Student ID#:__________________________

    This homework is a little different. We will use the cool web base ab initio site by Perri at Sonoma State U. Download the following paper and review the concept (http://pubs.acs.org/doi/pdf/10.1021/ed5004228). Follow the directions on this tutorial (you only need to install Avogadro). We will use this package multiple times in this class so make sure you can complete the tutorial.

    To see to the tutorial:

    For the calculations, use these parameters:

    • Do a single point calculation
    • Use the 3-21G basis set
    • Use the Restricted Hartree-Fock (RHF) method (this will be discussed later in the course)
    • Use no DFT Functional
    • Use no (PCM) Solvent

    and submit the job. This may take a minute or two.

    The difference between single-point calculations and geometry optimization is that that the former calculates the electron structure for one specific and given geometry; the later will do it at a series of geometries while decreasing the total energy of the system.

    Bond Length (Angstroms) Energy (Kcal/mol) for \(H_2\) Energy (Kcal/mol) for \(O_2\) Energy (Kcal/mol) for \(N_2\)
    0.2 1333 -1473181
    0.25 - -1840447
    0.3 -11016 -2061656
    0.35 -2209828
    0.4 -15931 -2312394
    0.5 --18066 -2433474
    0.6 -18954 -2493545
    0.7 -19228 -2524380
    0.8 -19187 -2540270
    0.9 -18982 -2548175
    1.0 -18694 -2551790
    1.1 -18367 -2553124
    1.2 -18027 -2553269
    1.3 - -2552814
    1.4 - -2552078
    1.5 -17032 -2551230
    2 -15645 -2547307
    3 -13926 -2543318
    4 -13151 -2541919
    5 -12830 -2541381
    6 -2541072
    7 -12558

    #6B Solutions is shared under a CC BY-NC-SA 4.0 license and was authored, remixed, and/or curated by LibreTexts.

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