State to state data for models

Transcription

1 Istituto di Metodologie Inorganiche e dei Plasmi - Bari Consiglio Nazionale delle Ricerche Fabrizio Esposito, Iole Armenise State to state data for models

2 Foreword State-to-state atom-diatom cross sections are calculated for models treating air species (reentry of space vehicles) and nuclear fusion chemistry The relevance of including molecular rotation in this kind of dynamical calculations is stressed A trajectory surface sliding method (proposed in another talk) is tentatively applied for non adiabatic dynamics

3 Atom-Diatom Collision Processes: interpolated rate coefficients N+N2(v) N+N2(v-1) interpolated rate coefficient (including exchange) as a function of v,t: exponential increasing with both initial vibration and temperature N+N2(v) N+N2(v-2): the trend is similar to v v-1 also for higher quantum jumps F. Esposito, I. Armenise, M. Capitelli, Chemical Physics 331 (2006) 1 Fabrizio Esposito - IMIP - CNR, Bari, Italy

4 Atom-Diatom Collision Processes: interpolated rate coefficients O+O2(v) O+O2(v-1) rate coefficient (including exchange) as a function of v,t The trend is markedly different from the nitrogen case, with only a relatively small fluctuation around 1.6*10-12 cm3/s in the whole vibrational and thermal range O+O2(v) O+O2(v-2): the trend is quite different from monoquantum case, and it is grossly replicated also for higher quantum jumps. F. Esposito, I. Armenise, G.Capitta, M. Capitelli, Chemical Physics 351 (2008) 91 Fabrizio Esposito - IMIP - CNR, Bari, Italy

5 Atom-Diatom Collision Processes: hydrogen termolecular recombination Comparison of two different mechanisms of recombination F.Esposito, M.Capitelli J. Phys. Chem. A, 113, (2009) Fabrizio Esposito - IMIP - CNR, Bari, Italy

6 O+N2(v,j) collisions Potential energy surface by P. Gamallo, Miguel Gonzalez, and R. Sayos, J.Chem.Phys.118 (2003) O+N2(v,j) O+N2(w,k) O+N2(v,j) N+NO(w,k) O+N2(v,j) O+N+N

7 O+N2(v,j) O+N2(w=v-1,k=all) Preliminary results j=0

8 O+N2(v,j) O+N2(w=v-1,k=all) Preliminary results T=300 K

9 O+N2(v,j) O+N2(w=v-1,k=all) Preliminary results T=1000 K

10 O+N2(v,j) O+N2(w=v-1,k=all) Preliminary results T=10000 K

11 O+N2(v,j) N+NO(w=0,k=all) Preliminary results T=300 K

12 O+N2(v,j) N+NO(w=0,k=all) Preliminary results T=1000 K

13 O+N2(v,j) N+NO(w=0,k=all) Preliminary results T=10000 K

14 O+N2(v,j) O+N+N Preliminary results T=300 K

15 O+N2(v,j) O+N+N Preliminary results T=1000 K

16 O+N2(v,j) O+N+N Preliminary results T=10000 K

17 N+O2(v,j) collisions Potential energy surface by R. Sayos, Carolina Oliva, and Miguel Gonzalez, J.Chem.Phys. 115 (2001) 1287 N+O2(v,j) N+O2(w,k) N+O2(v,j) NO+O(w,k) N+O2(v,j) N+O+O

18 N+O2(v=0,j=1) N+NO Comparison with P.Defazio, C.Petrongolo, C.Oliva, M.Gonzalez, and R.Sayos, J.Chem.Phys.117 (2002) A'

19 N+O2(v=0,j=1) N+NO Comparison with P.Defazio, C.Petrongolo, C.Oliva, M.Gonzalez, and R.Sayos, J.Chem.Phys.117 (2002) A'

20 N+O2(v=20,j=1) N+O2(w,k=all) Some (very) preliminary results

21 N+O2(v=20,j=1) NO(w,k=all)+O Some (very) preliminary results

22 + H +H2 collisions A trajectory surface sliding method

23 + H +H2 collisions A trajectory surface sliding method

24 + + H +H2(v=0,j=1) H2 +H Some tentative results

25 + + H +H2(v=3,j=1) H2 +H Some tentative results

26 Conclusions Thank you for your patience Happy Birthday Mario!