Updated partition factors for ReactionEnsembleAmmonia example

sli259 · Jan 27, 2020 · e968334 · e968334
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diff --git a/Docs/Tutorial/tutorial.tex b/Docs/Tutorial/tutorial.tex
@@ -382,7 +382,7 @@ \section{Reaction-ensemble of ammonia}
 
 Component 0 MoleculeName N2
  MoleculeDefinition local
- LnPartitionFunction 10.5486
+ LnPartitionFunction 208.188
  TranslationProbability 40.0
  RotationProbability 53.9
  ReinsertionProbability 5.0
@@ -391,7 +391,7 @@ \section{Reaction-ensemble of ammonia}
 
 Component 1 MoleculeName H2
  MoleculeDefinition local
- LnPartitionFunction 3.21106
+ LnPartitionFunction 93.9084
  TranslationProbability 40.0
  RotationProbability 53.9
  ReinsertionProbability 5.0
@@ -400,7 +400,7 @@ \section{Reaction-ensemble of ammonia}
 
 Component 2 MoleculeName NH3
  MoleculeDefinition local
- LnPartitionFunction 18.8249
+ LnPartitionFunction 253.69
  TranslationProbability 40.0
  RotationProbability 53.9
  ReinsertionProbability 5.0
@@ -455,10 +455,10 @@ \section{Reaction-ensemble of ammonia}
 \begin{tabular}{l|l|l|l|l}
 T [K] & N$_2$ & H$_2$ & NH$_3$ & Eq. constant K$_p$\\
 \hline
-573 & 3.81253E+04 & 2.48054E+01 & 1.498133E+08 & 0.006327104\\
-673 & 5.72211E+04 & 3.70874E+01 & 7.741691E+07 & 0.000244159\\
-773 & 8.14008E+04 & 5.24472E+01 & 5.188771E+07 & 2.06653E-05\\
-873 & 1.11265E+05 & 7.11208E+01 & 4.104206E+07 & 2.97405E-06\\
+573 & 2.60E+90 & 6.08E+40 & 1.50E+110 & 0.006327104\\
+673 & 6.89E+77 & 1.28E+35 & 5.42E+94 & 0.000244159\\
+773 & 3.44E+68 & 8.28E+30 & 2.12E+83 & 2.06653E-05\\
+873 & 2.42E+61 & 5.08E+27 & 3.65E+74 & 2.97405E-06\\
 \hline
 \end{tabular}
 \caption{Input partition function in units of \AA$^3$ and the equilibrium constant K$_p$.

diff --git a/Docs/raspa.pdf b/Docs/raspa.pdf
diff --git a/examples/Tutorial/ReactionEnsembleAmmonia/simulation.input b/examples/Tutorial/ReactionEnsembleAmmonia/simulation.input
@@ -25,7 +25,7 @@ VolumeChangeProbability 0.1
 
 Component 0 MoleculeName N2
  MoleculeDefinition local
- LnPartitionFunction 10.5486
+ LnPartitionFunction 208.188
  TranslationProbability 40.0
  RotationProbability 53.9
  ReinsertionProbability 5.0 
@@ -34,7 +34,7 @@ Component 0 MoleculeName N2
 
 Component 1 MoleculeName H2
  MoleculeDefinition local
- LnPartitionFunction 3.21106
+ LnPartitionFunction 93.9084
  TranslationProbability 40.0
  RotationProbability 53.9
  ReinsertionProbability 5.0 
@@ -43,7 +43,7 @@ Component 1 MoleculeName H2
 
 Component 2 MoleculeName NH3
  MoleculeDefinition local
- LnPartitionFunction 18.8249
+ LnPartitionFunction 253.69
  TranslationProbability 40.0
  RotationProbability 53.9
  ReinsertionProbability 5.0