exercises:2014_ethz_mmm:reaction_energy
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exercise:reaction_energy [2014/03/26 16:14] – [Additional material] sclelia | exercise:2014_ethz_mmm:reaction_energy [2014/10/15 12:42] – exercise:reaction_energy renamed to exercise:2014_ethz_mmm:reaction_energy oschuett | ||
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====== Reaction Energy ====== | ====== Reaction Energy ====== | ||
- | In this exercise, you will calculate the reaction energy for the mehane | + | In this exercise, you will calculate the reaction energy for the methane |
- | {{ : | + | \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] |
Reaction energy: | Reaction energy: | ||
- | {{ : | + | \[ \sum E_\text{products} - \sum E_\text{rectants} = \left (2\cdot E_{H_2O} + E_{CO_2} \right) - \left(E_{CH_4} + 2\cdot E_{O_2}\right) \] |
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. | ||
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&CELL | &CELL | ||
ABC 10 10 10 | ABC 10 10 10 | ||
- | PERIODIC NONE ! Non periodic calculations. That's why the POISSON | + | PERIODIC NONE ! Non periodic calculations. That's why the POISSON |
&END CELL | &END CELL | ||
& | & | ||
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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 tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </ |
<note important> | <note important> | ||
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exercises/2014_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1