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exercises:2015_ethz_mmm:reaction_energy [2015/02/06 17:49] – external edit 127.0.0.1exercises:2015_ethz_mmm:reaction_energy [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Reaction Energy ====== ====== Reaction Energy ======
-In this exercise, you will calculate the reaction energy for the methane 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, O$_2$, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet. 
 {{ o3.png?600 | {{ o3.png?600 |
 }} }}
  
-For this reason, to get the energy of the O2 molecule, a LSD calculation is required.+For this reason, to get the energy of the O$_2$ molecule, a LSD calculation is required.
  
-==== 1.Step ====+===== 1.Step =====
  
-Run a single point calculation for CH4, using the given input file. +Run a single point calculation for CH$_4$, 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: [[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 >
- 
 &GLOBAL &GLOBAL
   PROJECT CH4   PROJECT CH4
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   &END SUBSYS   &END SUBSYS
 &END FORCE_EVAL &END FORCE_EVAL
- 
- 
 </code> </code>
  
-If the calculation was performed correctly, the total energy of the CH4 molecule is printed in the output file.+If the calculation was performed correctly, the total energy of the CH$_4$ molecule is printed in the output file.
  
 <code> <code>
- +  **** **** ******  **  PROGRAM STARTED AT               
- **** **** ******  **  PROGRAM STARTED AT               +
  ***** ** ***  *** **   PROGRAM STARTED ON                     ***** ** ***  *** **   PROGRAM STARTED ON                   
  **    ****   ******    PROGRAM STARTED BY                                 **    ****   ******    PROGRAM STARTED BY                               
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  **    ****   ******    PROGRAM RAN BY                                    **    ****   ******    PROGRAM RAN BY                                  
  ***** **    ** ** **   PROGRAM PROCESS ID                                   ***** **    ** ** **   PROGRAM PROCESS ID                                 
-  **** **  *******  **  PROGRAM STOPPED IN            +  **** **  *******  **  PROGRAM STOPPED IN
- +
- +
 </code> </code>
  
  
-==== 2.Step ====+===== 2.Step =====
  
 Modify the input in order to perform the same calculation for: Modify the input in order to perform the same calculation for:
-  * H2O +  * H$_2$O 
-  * CO2 +  * CO$_2$ 
-  * O2 TRIPLET +  * O$_2$ triplet 
 <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 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.
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 <code> <code>
- 
   METHOD Quickstep                 METHOD Quickstep              
    &DFT                              &DFT                          
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      MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                            MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                      
   ...   ...
-   
 </code> </code>
  
 Another example can be found here [[basis_sets|Basis Sets]] Another example can be found here [[basis_sets|Basis Sets]]
  
-==== 3.Step ====+===== 3.Step =====
 At the end, you should get a table like: At the end, you should get a table like:
  
 ^ Species ^ Total Energy ^ ^ Species ^ Total Energy ^
-| CH4 | ... | +| CH$_4$  | ...          | 
-| O2  | ... | +| O$_2$   | ...          | 
-| H2O | ... | +| H$_2$O  | ...          | 
-| CO2 | ... |+| CO$_2$  | ...          |
  
 Now you can compute the overall reaction energy.  Now you can compute the overall reaction energy. 
  
-==== Questions ==== +===== Questions ===== 
-  * Report the total energy for all the molecules, and the overall reaction energy for CH4 combustion. +  - What are the total energies of O$_2$, H$_2$O, CO$_2$, and CH$_4$? 
-  * (Optional) Compute the total enery for O2 singlet and the energy difference with O2 triplet.+  - What is the overall reaction energy of the CH$_4$ combustion? 
 +  - **(Optional)** What is the total energy difference between the O$_2$ singlet and triplet state?
  
-==== Additional material ==== +===== Appendix ===== 
-O BASIS SET+ 
 +==== Basis Set for Oxygen ====
 <code> <code>
 #O  pc-1 #O  pc-1
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   1  2  2  1  1   1  2  2  1  1
           1.00000000          1.00000000           1.00000000          1.00000000
- 
 </code> </code>
  
-  * O potential+==== Potential for Oxygen ====
 <code> <code>
 #O ALLELECTRON ALL #O ALLELECTRON ALL
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 </code> </code>
  
-  * O2 coordinates +==== Coordinates for O$_2$ ==== 
-<code>  +<code>
 O         4.4720538104        4.7584649515        4.9999999998 O         4.4720538104        4.7584649515        4.9999999998
 O         5.5279461896        5.2415350485        4.9999999995 O         5.5279461896        5.2415350485        4.9999999995
 </code> </code>
-  * CO2 coordinates + 
-<code>  +==== Coordinates for CO$_2$ ==== 
 +<code>
   C         4.9999776408        4.9999662056        4.9999894728   C         4.9999776408        4.9999662056        4.9999894728
   O         5.6486993295        5.9339540261        5.0004691016   O         5.6486993295        5.9339540261        5.0004691016
   O         4.3512530072        4.0659797648        4.9995464311   O         4.3512530072        4.0659797648        4.9995464311
 </code> </code>
-  * H2O coordinates + 
-<code>  +==== Coordinates for H$_2$O ==== 
 +<code>
   O         4.6926974603        4.7525411835        4.6307067609   O         4.6926974603        4.7525411835        4.6307067609
   H         5.6350172910        4.8022721035        4.7052454388   H         5.6350172910        4.8022721035        4.7052454388
exercises/2015_ethz_mmm/reaction_energy.1423244958.txt.gz · Last modified: 2020/08/21 10:14 (external edit)