Changeset 2068 for branches/newmole/source

Timestamp:

05/14/08 12:21:45 (6 months ago)

Author:

rjrw

Message:

Updated C,N,O,S doubly-ionized reactions from Nick Abel.

Location:

branches/newmole/source

Files:

• mole_reactions.cpp (modified) (1 diff)
• mole_solve.cpp (modified) (2 diffs)

branches/newmole/source/mole_reactions.cpp

@@ -252 +252 @@
                 newreact("H+,O=>H,O+","hpoexch",1.,0.,0.);
         }
-
-        /* Sulphur Chemistry, involving double ions */
-        newreact("S+2,H2=>HS+,H+","hmrate",1.6e-9,0,0); /* Chen et al. 2003  */
-        newreact("S+2,H=>H+,S+","hmrate",1.0e-14,0,0); /* Yan 1997 */
+        /* Chemistry involving double ions */
+        /* Rate for S+2 + X comes from: 
+         * >>refer      rate-coeff      Chen, Gao, & Kwong 2003, PhRvA, 68, 052703 */
+        /* branching ratio forming HS+ unknown, for now assume 50% of S+2 reactions form SH+ */
+        newreact("S+2,H2=>H2+,S+","hmrate",8e-10,0,0); 
+        newreact("S+2,H2=>HS+,H+","hmrate",8e-10,0,0); 
+        newreact("S+2,N2=>N2+,S+","hmrate",1.67e-9,0,0); 
+        newreact("S+2,CO=>CO+,S+","hmrate",1.78e-9,0,0); 
+        /* Rate for C+2 + X comes from: 
+         * >>refer      rate-coeff      Gao & Kwong 2003, PhRvA, 68, 052704 */
+        newreact("C+2,H2=>H2+,C+","hmrate",8.77e-11,0,0); 
+        newreact("C+2,CO=>CO+,C+","hmrate",4.58e-10,0,0); 
+        newreact("C+2,N2=>N2+,C+","hmrate",1.08e-10,0,0); 
+        /* Rate for O+2 + X comes from: 
+         * >>refer      rate-coeff      Fang & Kwong 1995, PhRvA, 51, 1321 */
+        newreact("O+2,H2=>H2+,O+","hmrate",2.36e-9,0,0); 
+        newreact("O+2,N2=>N2+,O+","hmrate",3.15e-9,0,0); 
+        newreact("O+2,CO=>CO+,O+","hmrate",3.4e-9,0,0); 
+        /* Rate for N+2 + X comes from: 
+         * >>refer      rate-coeff      Fang & Kwong 1997, PhRvA, 55, 440 */
+        newreact("N+2,H2=>H2+,N+","hmrate",3.38e-11,0,0); 
+        newreact("N+2,N2=>N2+,N+","hmrate",2.1e-9,0,0); 
+        newreact("N+2,CO=>CO+,N+","hmrate",3.37e-9,0,0); 
         /* Argon Chemistry -- from database compiled by V. G. Anicich at http://ntrs.nasa.gov/search.jsp?R=781494&id=5&qs=N%3D4294878962 */
-        newreact("H2+,Ar=>ArH+,H","hmrate",2.3e-9,0,0); /* Anicich 2003 Database */
-        newreact("H3+,Ar=>ArH+,H2","hmrate",3.65e-10,0,0); /* Anicich 2003 Database */
-        newreact("N2+,Ar=>Ar+,N2","hmrate",3.65e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,H2=>Ar,H2+","hmrate",2.0e-12,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,H2=>ArH+,H","hmrate",8.72e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,CH4=>CH2+,Ar,H2","hmrate",1.4e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,CH4=>CH3+,Ar,H","hmrate",7.9e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,NH3=>Ar,NH3+","hmrate",1.6e-9,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,N2=>N2+,Ar","hmrate",1.2e-11,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,H2O=>H2O+,Ar","hmrate",1.3e-9,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,O2=>O2+,Ar","hmrate",3.5e-11,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,HCl=>HCl+,Ar","hmrate",2.9e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,HCl=>Cl,ArH+","hmrate",6.0e-11,0,0); /* Anicich 2003 Database */
-        newreact("Ar+,CO=>CO+,Ar","hmrate",2.8e-11,0,0); /* Anicich 2003 Database */
+        newreact("H2+,Ar=>ArH+,H","hmrate",2.3e-9,0,0);
+        newreact("H3+,Ar=>ArH+,H2","hmrate",3.65e-10,0,0);
+        newreact("N2+,Ar=>Ar+,N2","hmrate",3.65e-10,0,0); 
+        newreact("Ar+,H2=>Ar,H2+","hmrate",2.0e-12,0,0); 
+        newreact("Ar+,H2=>ArH+,H","hmrate",8.72e-10,0,0); 
+        newreact("Ar+,CH4=>CH2+,Ar,H2","hmrate",1.4e-10,0,0); 
+        newreact("Ar+,CH4=>CH3+,Ar,H","hmrate",7.9e-10,0,0); 
+        newreact("Ar+,NH3=>Ar,NH3+","hmrate",1.6e-9,0,0); 
+        newreact("Ar+,N2=>N2+,Ar","hmrate",1.2e-11,0,0); 
+        newreact("Ar+,H2O=>H2O+,Ar","hmrate",1.3e-9,0,0); 
+        newreact("Ar+,O2=>O2+,Ar","hmrate",3.5e-11,0,0); 
+        newreact("Ar+,HCl=>HCl+,Ar","hmrate",2.9e-10,0,0); 
+        newreact("Ar+,HCl=>Cl,ArH+","hmrate",6.0e-11,0,0); 
+        newreact("Ar+,CO=>CO+,Ar","hmrate",2.8e-11,0,0); 
         newreact("ArH+,e-=>H,Ar","hmrate",1.0e-7,-0.50,0); /* Guess based on typical electron recombination rate coefficients */
         /* Neon Chemistry -- from database compiled by V. G. Anicich at http://ntrs.nasa.gov/search.jsp?R=781494&id=5&qs=N%3D4294878962 */
-        newreact("Ne+2,H=>Ne+,H+","hmrate",1e-14,0,0); /*Arnnaud & Rothenflug (1985) */
-        newreact("H2+,Ne=>NeH+,H","hmrate",2.3e-10,0,0); /* Anicich 2003 Database */
-        newreact("H3+,Ne=>NeH+,H2","hmrate",3.65e-10,0,0); /* Anicich 2003 Database */
-        newreact("HeH+,Ne=>NeH+,He","hmrate",1.25e-9,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,CH4=>CH+,Ne,H2,H","hmrate",8.4e-13,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,CH4=>CH2+,Ne,H2","hmrate",4.2e-12,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,CH4=>CH3+,Ne,H","hmrate",4.7e-12,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,CH4=>CH4+,Ne","hmrate",1.1e-11,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,NH3=>NH+,Ne,H2","hmrate",4.5e-12,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,NH3=>NH2+,Ne,H","hmrate",1.9e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,NH3=>NH3+,Ne","hmrate",2.7e-11,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,N2=>N2+,Ne","hmrate",1.1e-13,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,H2O=>H2O+,Ne","hmrate",8.0e-10,0,0); /* Anicich 2003 Database */
-        newreact("Ne+,O2=>O+,Ne,O","hmrate",6.0e-11,0,0); /* Anicich 2003 Database */
-        newreact("NeH+,H2=>H3+,Ne","hmrate",2.0e-11,0,0); /* Anicich 2003 Database */
-        newreact("NeH+,He=>HeH+,Ne","hmrate",3.8e-14,0,0); /* Anicich 2003 Database */
+        newreact("H2+,Ne=>NeH+,H","hmrate",2.3e-10,0,0); 
+        newreact("H3+,Ne=>NeH+,H2","hmrate",3.65e-10,0,0); 
+        newreact("HeH+,Ne=>NeH+,He","hmrate",1.25e-9,0,0); 
+        newreact("Ne+,CH4=>CH+,Ne,H2,H","hmrate",8.4e-13,0,0); 
+        newreact("Ne+,CH4=>CH2+,Ne,H2","hmrate",4.2e-12,0,0); 
+        newreact("Ne+,CH4=>CH3+,Ne,H","hmrate",4.7e-12,0,0); 
+        newreact("Ne+,CH4=>CH4+,Ne","hmrate",1.1e-11,0,0); 
+        newreact("Ne+,NH3=>NH+,Ne,H2","hmrate",4.5e-12,0,0); 
+        newreact("Ne+,NH3=>NH2+,Ne,H","hmrate",1.9e-10,0,0); 
+        newreact("Ne+,NH3=>NH3+,Ne","hmrate",2.7e-11,0,0); 
+        newreact("Ne+,N2=>N2+,Ne","hmrate",1.1e-13,0,0); 
+        newreact("Ne+,H2O=>H2O+,Ne","hmrate",8.0e-10,0,0); 
+        newreact("Ne+,O2=>O+,Ne,O","hmrate",6.0e-11,0,0); 
+        newreact("NeH+,H2=>H3+,Ne","hmrate",2.0e-11,0,0); 
+        newreact("NeH+,He=>HeH+,Ne","hmrate",3.8e-14,0,0); 
         newreact("NeH+,e-=>H,Ne","hmrate",1.0e-7,-0.5,0); /* Guess based on typical electron recombination rate coefficients */
 

branches/newmole/source/mole_solve.cpp

@@ -515 +515 @@
                         }
 
-                        double scale;
                         for (nelem=ipHYDROGEN;nelem<LIMELM;nelem++)
                         {
@@ -522 +521 @@
                                         if (lgJac)
                                         {
-                                                scale = -(ABSLIM+fabs(c[ncons[nelem]][ncons[nelem]]));
+                                                double scale = -(ABSLIM+fabs(c[ncons[nelem]][ncons[nelem]]));
                                                 for(i=0;i<mole.num_compacted;i++)
                                                 {