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exercise:reaction_energy [2014/03/27 13:30] – replace formular picture with latex version oschuettexercise:2014_ethz_mmm:reaction_energy [2014/10/15 13:31] – oschuett
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 ====== Reaction Energy ====== ====== Reaction Energy ======
-In this exercise, you will calculate the reaction energy for the mehane combustion reaction:+In this exercise, you will calculate the reaction energy for the methane combustion reaction:
 \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \]
  
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 Ground state oxygen, O2, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet.  Ground state oxygen, O2, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet. 
-{{ :exercise:o3.png?600 |+{{ o3.png?600 |
 }} }}
  
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 Run a single point calculation for CH4, using the given input file.  Run a single point calculation for CH4, using the given input file. 
-Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[exercise:basis_sets|Basis Sets]]+Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[basis_sets|Basis Sets]]
  
 <code - CH4.inp > <code - CH4.inp >
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     &CELL     &CELL
       ABC 10 10 10       ABC 10 10 10
-      PERIODIC NONE              ! Non periodic calculations. That's why the POISSON scetion is needed +      PERIODIC NONE              ! Non periodic calculations. That's why the POISSON section is needed 
     &END CELL     &END CELL
     &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules     &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
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   * CO2   * CO2
   * O2 TRIPLET    * O2 TRIPLET 
-<note tip> Atomic coordinates for all the moelcules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>+<note tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>
 <note important>Remember that the O2 ground state is a triplet state, with non paired electrons. <note important>Remember that the O2 ground state is a triplet state, with non paired electrons.
  MULTIPLICITY=2S+1=3. </note>  MULTIPLICITY=2S+1=3. </note>
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 </code> </code>
  
-Another example can be found here [[exercise:basis_sets|Basis Sets]]+Another example can be found here [[basis_sets|Basis Sets]]
  
 ==== 3.Step ==== ==== 3.Step ====
exercises/2014_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1