1 IODOPROPANE MULTICHANNEL DISSOCIATION RRKM FILE. MASTER EQUATION SOLUTION FOR FALL-OFF AND LOW PRESSURE REGIMES LATEST UPDATE: Sept 1994 ERROR FOR TRUNCATION OF MATRIX 1.0E-03 EIGENVALUE TOLERANCE 1.0E-03 ERROR FOR TRUNCATION OF P(E,E') 1.0E-03 NUMBER OF REACTION CHANNELS 2 FULL ANGULAR MOMENTUM CONSERVATION USED (SMITH-GILBERT METHOD) COLLISION DIAMETER = 6.00 ANGSTROMS MASS OF REACTANT= 170.00 A.M.U. MASS OF BATH GAS = 20.20 A.M.U. LENNARD JONES COLLISION FREQUENCY USED WELL DEPTH = 460.0 K NO. OF PRESSURES = 1 INITIAL GRAIN SIZE = 200 CM-1 NO. OF VALUES OF ALPHA = 1 NO. OF TIMES,+1,GRAIN SIZE HALVED = 2 CUTOFF PARAMETER FOR H(E)=1 0.50 NUMBER OF REACTION CHANNELS = 2 TEMPERATURE = 1000.0 KELVINS ALPHA = 500. CM-1 PROBABILITY FUNCTION IS R(E-E')/N(E'), WHERE R(E-E')=(X** 0) EXP(-X** 1), WHERE X=E-E'/ALPHA NUMBER OF INPUT MICROSCOPIC RATES = 226 NUMBER OF INPUT DENSITIES OF STATES = 369 MAXIMUM ENERGY CONSIDERED 105.5 KCAL MOL-1 = 441.5 KJ MOL-1 CRITICAL ENERGY 40.91 KCAL MOL-1 = 171.17 KJ MOL-1 ENERGY (KJ/MOL) DELTA E TOTAL (CM-1) SQRT(DE**2) EQUILIBRIUM POPULATION 101.6 -45.6 661.3 1.16E-04 113.5 -59.7 654.0 9.33E-05 125.5 -70.7 648.6 7.01E-05 137.4 -81.2 644.3 4.96E-05 149.4 -88.5 640.3 3.31E-05 161.3 -95.6 637.2 2.11E-05 173.3 -101.1 634.5 1.29E-05 185.2 -107.5 632.3 7.57E-06 197.2 -111.3 630.2 4.27E-06 209.1 -116.1 628.5 2.34E-06 221.1 -120.6 627.1 1.25E-06 233.0 -125.0 625.9 6.47E-07 245.0 -127.1 624.5 3.25E-07 256.9 -130.3 623.4 1.60E-07 268.9 -133.7 622.6 7.74E-08 280.8 -135.1 621.5 3.64E-08 292.8 -138.1 620.8 1.69E-08 304.7 -140.2 620.0 7.66E-09 316.7 -142.9 619.5 3.43E-09 328.6 -144.4 618.7 1.51E-09 340.6 -146.0 618.1 6.51E-10 352.5 -148.2 617.7 2.78E-10 364.5 -149.9 617.3 1.17E-10 376.4 -150.5 616.6 4.85E-11 388.4 -152.2 616.2 1.99E-11 400.3 -153.3 615.9 8.06E-12 412.3 -155.4 614.8 3.23E-12 424.2 -159.9 605.1 1.28E-12 436.2 -246.8 570.4 5.02E-13 VALUES OF R(X) (FOR LARGEST GRAIN SIZE): 1.00E+00 6.70E-01 4.49E-01 3.01E-01 2.02E-01 1.35E-01 9.07E-02 6.08E-02 4.08E-02 2.73E-02 1.83E-02 1.23E-02 8.23E-03 5.52E-03 3.70E-03 2.48E-03 1.66E-03 THE FOLLOWING IS FOR THE LOW PRESSURE LIMIT NO. NOT DELTA BAND- MATRIX TOTAL NO.OF REACTING E WIDTH SIZE RATE (K0) ITERATIONS 42 200. 17 84 2.14E+11 52 85 100. 34 170 1.83E+11 5 ******************************* LOW PRESSURE K0 = 1.83E+11 CM3 MOL-1 S-1 BETA = 4.94E-02 MULTIPLE CHANNEL LOW-PRESSURE RATE COEFFICIENTS (CM3 MOL-1 S-1): 1.76E+11 7.46E+09 NOTE: THIS RATIO WILL ONLY BE VALID IF THE FIRST FILE OF MULTICHANNEL K(E) INPUT CORRESPONDS TO A SUFFICIENTLY LOW PRESSURE.(SEE PROGRAM NOTES). -------FALL-OFF CALCULATION------- PRESSURE = 1.00E-02 TORR (= 1.33E+00 PASCAL) OMEGA = 1.43E+05 SEC-1 EXACT (EIGENVALUE) RATE STRONG COLLISION TOTAL DELTA BAND- NO.NOT NUMBER K1 K2,3 TOTAL K1 K2,3 DIMENSION E WIDTH REACTING ITERATIONS 1.81E+00 4.12E+00 5.93E+00 9.8E+00 4.6E+01 116 200. 17 71 40 1.82E+00 4.16E+00 5.98E+00 9.4E+00 4.0E+01 232 100. 34 143 3 * * * * * * * * * * * * * * * * * * * * * * * * * FINAL RESULT: AT PRESSURE = 1.00E-02 TORR, OMEGA = 1.43E+05 S-1 Kuni (S-1) = 1.82E+00 (CHANNEL 1) 4.16E+00 (CHANNEL 2) (BY NUMERICAL INTEGRATION) = 493.2 CM-1 TOTAL K(INF) = 2.56E+03 S-1 K(TOT)/K(INF) = 2.34E-03 STRONG COLLISION K0*[M] = 5.93E+02 S-1 WEAK COLLISION K0*[M] = 2.93E+01 S-1 WEAK COLLISION K0*[M]/K(INF)= 1.15E-02 BETA = 4.94E-02 FLH = 1.13E-02,FSC = 2.37E-01,FWC = 8.68E-01 *******************************